(3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C100H107F4N21O9S — CID 159267652

About (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 159267652) has the molecular formula C100H107F4N21O9S and a molecular weight of 1855.15 g/mol. Its IUPAC name is (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 159267652
• Molecular Formula: C100H107F4N21O9S
• Molecular Weight: 1855.15 g/mol
• Exact Mass: 1853.82
• IUPAC Name: (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCNc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(COC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1.COCC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(c3nccs3)CC2)C1.COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(C3=CCC=C3)CC2)C1
• InChI: InChI=1S/C38H41N9O3.C32H33F3N6O3.C30H33FN6O3S/c1-3-39-33-21-29(11-17-40-33)35-31-22-30(9-10-32(31)44-45-35)43-37(49)38(25-50-2)14-20-46(24-38)23-34(48)47-18-12-27(13-19-47)26-5-7-28(8-6-26)36-41-15-4-16-42-36;1-44-20-31(11-15-40(19-31)18-28(42)41-13-9-22(10-14-41)21-4-2-3-5-21)30(43)37-24-6-7-26-25(17-24)29(39-38-26)23-8-12-36-27(16-23)32(33,34)35;1-40-19-30(10-14-36(18-30)17-26(38)37-12-8-21(9-13-37)28-32-11-15-41-28)29(39)33-23-6-7-25-24(16-23)27(35-34-25)20-2-4-22(31)5-3-20/h4-12,15-17,21-22H,3,13-14,18-20,23-25H2,1-2H3,(H,39,40)(H,43,49)(H,44,45);2,4-9,12,16-17H,3,10-11,13-15,18-20H2,1H3,(H,37,43)(H,38,39);2-7,11,15-16,21H,8-10,12-14,17-19H2,1H3,(H,33,39)(H,34,35)/t38-;31-;/m11./s1
• InChIKey: KXHQTNHJLPVPHN-SOGNIYTQSA-N
• XLogP: 14.58
• TPSA: 348.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.15
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 159267652) is (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is CCNc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(COC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccn1.COCC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(c3nccs3)CC2)C1.COC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(C3=CCC=C3)CC2)C1.

What is the InChIKey of (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is KXHQTNHJLPVPHN-SOGNIYTQSA-N. The full InChI is InChI=1S/C38H41N9O3.C32H33F3N6O3.C30H33FN6O3S/c1-3-39-33-21-29(11-17-40-33)35-31-22-30(9-10-32(31)44-45-35)43-37(49)38(25-50-2)14-20-46(24-38)23-34(48)47-18-12-27(13-19-47)26-5-7-28(8-6-26)36-41-15-4-16-42-36;1-44-20-31(11-15-40(19-31)18-28(42)41-13-9-22(10-14-41)21-4-2-3-5-21)30(43)37-24-6-7-26-25(17-24)29(39-38-26)23-8-12-36-27(16-23)32(33,34)35;1-40-19-30(10-14-36(18-30)17-26(38)37-12-8-21(9-13-37)28-32-11-15-41-28)29(39)33-23-6-7-25-24(16-23)27(35-34-25)20-2-4-22(31)5-3-20/h4-12,15-17,21-22H,3,13-14,18-20,23-25H2,1-2H3,(H,39,40)(H,43,49)(H,44,45);2,4-9,12,16-17H,3,10-11,13-15,18-20H2,1H3,(H,37,43)(H,38,39);2-7,11,15-16,21H,8-10,12-14,17-19H2,1H3,(H,33,39)(H,34,35)/t38-;31-;/m11./s1.

What are the key properties of (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

(3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 1855.15 g/mol, XLogP of 14.58, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-(methoxymethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3R)-N-[3-[2-(ethylamino)-4-pyridinyl]-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159267652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).