(3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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

C39H45N9O4 — CID 58371912

IUPAC(3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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
SMILESCCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2)n1
InChIInChI=1S/C39H45N9O4/c1-5-17-48-25-41-37(45-48)29-8-6-27(7-9-29)28-14-18-47(19-15-28)35(49)23-46-20-16-39(24-46,51-4)38(50)42-31-11-12-33-32(21-31)36(44-43-33)30-10-13-34(40-22-30)52-26(2)3/h6-14,21-22,25-26H,5,15-20,23-24H2,1-4H3,(H,42,50)(H,43,44)/t39-/m0/s1
InChIKeyVDILQLRFTOEIDD-KDXMTYKHSA-N
MW703.85 g/mol
LogP5.43
Rot. Bonds12

About (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 58371912) has the molecular formula C39H45N9O4 and a molecular weight of 703.85 g/mol. Its IUPAC name is (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 CID58371912
Molecular FormulaC39H45N9O4
Molecular Weight703.85 g/mol
Exact Mass703.36
IUPAC Name(3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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
SMILESCCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2)n1
InChIInChI=1S/C39H45N9O4/c1-5-17-48-25-41-37(45-48)29-8-6-27(7-9-29)28-14-18-47(19-15-28)35(49)23-46-20-16-39(24-46,51-4)38(50)42-31-11-12-33-32(21-31)36(44-43-33)30-10-13-34(40-22-30)52-26(2)3/h6-14,21-22,25-26H,5,15-20,23-24H2,1-4H3,(H,42,50)(H,43,44)/t39-/m0/s1
InChIKeyVDILQLRFTOEIDD-KDXMTYKHSA-N
XLogP5.43
TPSA143.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 58371912) is (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 CCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2)n1.
What is the InChIKey of (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 VDILQLRFTOEIDD-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H45N9O4/c1-5-17-48-25-41-37(45-48)29-8-6-27(7-9-29)28-14-18-47(19-15-28)35(49)23-46-20-16-39(24-46,51-4)38(50)42-31-11-12-33-32(21-31)36(44-43-33)30-10-13-34(40-22-30)52-26(2)3/h6-14,21-22,25-26H,5,15-20,23-24H2,1-4H3,(H,42,50)(H,43,44)/t39-/m0/s1.
What are the key properties of (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 703.85 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-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 58371912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).