(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C111H112F3N23O14S — CID 157338160

About (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 157338160) has the molecular formula C111H112F3N23O14S and a molecular weight of 2081.32 g/mol. Its IUPAC name is (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 157338160
• Molecular Formula: C111H112F3N23O14S
• Molecular Weight: 2081.32 g/mol
• Exact Mass: 2079.84
• IUPAC Name: (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(NCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
• InChI: InChI=1S/C38H39FN8O4.C38H38FN7O5.C35H35FN8O5S/c1-51-38(37(50)43-29-8-10-32-30(22-29)35(45-44-32)28-7-9-31(39)33(21-28)40-16-20-48)13-19-46(24-38)23-34(49)47-17-11-26(12-18-47)25-3-5-27(6-4-25)36-41-14-2-15-42-36;1-50-38(37(49)42-29-8-10-32-30(22-29)35(44-43-32)28-7-9-31(39)33(21-28)51-20-19-47)13-18-45(24-38)23-34(48)46-16-11-26(12-17-46)25-3-5-27(6-4-25)36-40-14-2-15-41-36;1-48-35(34(47)40-24-4-6-27-25(18-24)31(42-41-27)23-3-5-26(36)28(17-23)49-16-15-45)9-14-43(21-35)20-30(46)44-12-7-22(8-13-44)33-39-19-29(50-33)32-37-10-2-11-38-32/h2-11,14-15,21-22,40,48H,12-13,16-20,23-24H2,1H3,(H,43,50)(H,44,45);2-11,14-15,21-22,47H,12-13,16-20,23-24H2,1H3,(H,42,49)(H,43,44);2-7,10-11,17-19,45H,8-9,12-16,20-21H2,1H3,(H,40,47)(H,41,42)/t2*38-;35-/m000/s1
• InChIKey: BGBULPYIJFNGJF-AQYXWCPYSA-N
• XLogP: 13.12
• TPSA: 453.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.32
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 157338160) is (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(NCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.

What is the InChIKey of (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is BGBULPYIJFNGJF-AQYXWCPYSA-N. The full InChI is InChI=1S/C38H39FN8O4.C38H38FN7O5.C35H35FN8O5S/c1-51-38(37(50)43-29-8-10-32-30(22-29)35(45-44-32)28-7-9-31(39)33(21-28)40-16-20-48)13-19-46(24-38)23-34(49)47-17-11-26(12-18-47)25-3-5-27(6-4-25)36-41-14-2-15-42-36;1-50-38(37(49)42-29-8-10-32-30(22-29)35(44-43-32)28-7-9-31(39)33(21-28)51-20-19-47)13-18-45(24-38)23-34(48)46-16-11-26(12-17-46)25-3-5-27(6-4-25)36-40-14-2-15-41-36;1-48-35(34(47)40-24-4-6-27-25(18-24)31(42-41-27)23-3-5-26(36)28(17-23)49-16-15-45)9-14-43(21-35)20-30(46)44-12-7-22(8-13-44)33-39-19-29(50-33)32-37-10-2-11-38-32/h2-11,14-15,21-22,40,48H,12-13,16-20,23-24H2,1H3,(H,43,50)(H,44,45);2-11,14-15,21-22,47H,12-13,16-20,23-24H2,1H3,(H,42,49)(H,43,44);2-7,10-11,17-19,45H,8-9,12-16,20-21H2,1H3,(H,40,47)(H,41,42)/t2*38-;35-/m000/s1.

What are the key properties of (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 2081.32 g/mol, XLogP of 13.12, 33 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethylamino)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 157338160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).