(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C39H44FN9O3S — CID 58282863

IUPAC(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1
InChIInChI=1S/C39H44FN9O3S/c1-5-15-49-24-42-37(46-49)30-9-6-27(19-32(30)40)26-12-16-48(17-13-26)35(50)22-47-18-14-39(23-47,53-4)38(51)43-29-8-10-33-31(20-29)36(45-44-33)28-7-11-34(41-21-28)52-25(2)3/h6-12,19-21,24-25H,5,13-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1
InChIKeyQJZJYFPBPRPKCC-KDXMTYKHSA-N
MW737.91 g/mol
LogP6.28
Rot. Bonds12

About (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 58282863) has the molecular formula C39H44FN9O3S and a molecular weight of 737.91 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID58282863
Molecular FormulaC39H44FN9O3S
Molecular Weight737.91 g/mol
Exact Mass737.33
IUPAC Name(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1
InChIInChI=1S/C39H44FN9O3S/c1-5-15-49-24-42-37(46-49)30-9-6-27(19-32(30)40)26-12-16-48(17-13-26)35(50)22-47-18-14-39(23-47,53-4)38(51)43-29-8-10-33-31(20-29)36(45-44-33)28-7-11-34(41-21-28)52-25(2)3/h6-12,19-21,24-25H,5,13-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1
InChIKeyQJZJYFPBPRPKCC-KDXMTYKHSA-N
XLogP6.28
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-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)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 58282863) is (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OC(C)C)nc7)c6c5)C4)CC3)cc2F)n1.
What is the InChIKey of (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is QJZJYFPBPRPKCC-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H44FN9O3S/c1-5-15-49-24-42-37(46-49)30-9-6-27(19-32(30)40)26-12-16-48(17-13-26)35(50)22-47-18-14-39(23-47,53-4)38(51)43-29-8-10-33-31(20-29)36(45-44-33)28-7-11-34(41-21-28)52-25(2)3/h6-12,19-21,24-25H,5,13-18,22-23H2,1-4H3,(H,43,51)(H,44,45)/t39-/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 737.91 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-fluoro-4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58282863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).