(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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

C38H46N8O3 — CID 91663682

IUPAC(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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
SMILESCO[C@@]1(C(=O)NC2CCC3NNC(c4ccnc(C5CC5)c4)C3C2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C38H46N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-8,11-12,15-17,21,27,30-32,35,43-44H,5-6,9-10,13-14,18-20,22-24H2,1H3,(H,42,48)/t30?,31?,32?,35?,38-/m0/s1
InChIKeyDQRSOFXBBDUDDI-RTIZRJGASA-N
MW662.84 g/mol
LogP3.63
Rot. Bonds9

About (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 91663682) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 CID91663682
Molecular FormulaC38H46N8O3
Molecular Weight662.84 g/mol
Exact Mass662.37
IUPAC Name(3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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
SMILESCO[C@@]1(C(=O)NC2CCC3NNC(c4ccnc(C5CC5)c4)C3C2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C38H46N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-8,11-12,15-17,21,27,30-32,35,43-44H,5-6,9-10,13-14,18-20,22-24H2,1H3,(H,42,48)/t30?,31?,32?,35?,38-/m0/s1
InChIKeyDQRSOFXBBDUDDI-RTIZRJGASA-N
XLogP3.63
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.84
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 91663682) is (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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)NC2CCC3NNC(c4ccnc(C5CC5)c4)C3C2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 DQRSOFXBBDUDDI-RTIZRJGASA-N. The full InChI is InChI=1S/C38H46N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-8,11-12,15-17,21,27,30-32,35,43-44H,5-6,9-10,13-14,18-20,22-24H2,1H3,(H,42,48)/t30?,31?,32?,35?,38-/m0/s1.
What are the key properties of (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 662.84 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-cyclopropyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-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 91663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).