(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C74H81FN18O5S2 — CID 162007182

About (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 162007182) has the molecular formula C74H81FN18O5S2 and a molecular weight of 1385.71 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 162007182
• Molecular Formula: C74H81FN18O5S2
• Molecular Weight: 1385.71 g/mol
• Exact Mass: 1384.61
• IUPAC Name: (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)CC2C)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C(C)C)n4)cc3)CC2)C1
• InChI: InChI=1S/C39H45N9O3S.C35H36FN9O2S/c1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,52-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)51-26(3)4;1-23-20-44(30-11-6-25(19-39-30)33-37-13-3-14-38-33)16-17-45(23)31(46)21-43-15-12-35(22-43,48-2)34(47)40-27-9-10-29-28(18-27)32(42-41-29)24-4-7-26(36)8-5-24/h6-14,20-21,24-26H,15-19,22-23H2,1-5H3,(H,42,50)(H,43,44);3-11,13-14,18-19,23H,12,15-17,20-22H2,1-2H3,(H,40,47)(H,41,42)/t39-;23?,35-/m00/s1
• InChIKey: YSZIYPFLHHMMCE-ZTDKOVGVSA-N
• XLogP: 11.02
• TPSA: 257.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.71
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 162007182) is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)CC2C)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C(C)C)n4)cc3)CC2)C1.

What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The InChIKey is YSZIYPFLHHMMCE-ZTDKOVGVSA-N. The full InChI is InChI=1S/C39H45N9O3S.C35H36FN9O2S/c1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,52-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)51-26(3)4;1-23-20-44(30-11-6-25(19-39-30)33-37-13-3-14-38-33)16-17-45(23)31(46)21-43-15-12-35(22-43,48-2)34(47)40-27-9-10-29-28(18-27)32(42-41-29)24-4-7-26(36)8-5-24/h6-14,20-21,24-26H,15-19,22-23H2,1-5H3,(H,42,50)(H,43,44);3-11,13-14,18-19,23H,12,15-17,20-22H2,1-2H3,(H,40,47)(H,41,42)/t39-;23?,35-/m00/s1.

What are the key properties of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 1385.71 g/mol, XLogP of 11.02, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[2-methyl-4-(5-pyrimidin-2-yl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 162007182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).