(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C33H31FN8O2S2 — CID 57685722

IUPAC(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCS[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)C3=NC=C(S3)C4=NC=CC=N4)C(=O)NC5=CC6=C(C=C5)NN=C6C7=CC=C(C=C7)F
InChIInChI=1S/C33H31FN8O2S2/c1-45-33(32(44)38-24-7-8-26-25(17-24)29(40-39-26)21-3-5-23(34)6-4-21)11-16-41(20-33)19-28(43)42-14-9-22(10-15-42)31-37-18-27(46-31)30-35-12-2-13-36-30/h2-9,12-13,17-18H,10-11,14-16,19-20H2,1H3,(H,38,44)(H,39,40)/t33-/m0/s1
InChIKeyPAXPTRBBTQPICQ-XIFFEERXSA-N
MW654.80 g/mol
LogP3.60
Rot. Bonds8

About (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 57685722) has the molecular formula C33H31FN8O2S2 and a molecular weight of 654.80 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID57685722
Molecular FormulaC33H31FN8O2S2
Molecular Weight654.80 g/mol
Exact Mass654.20
IUPAC Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCS[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)C3=NC=C(S3)C4=NC=CC=N4)C(=O)NC5=CC6=C(C=C5)NN=C6C7=CC=C(C=C7)F
InChIInChI=1S/C33H31FN8O2S2/c1-45-33(32(44)38-24-7-8-26-25(17-24)29(40-39-26)21-3-5-23(34)6-4-21)11-16-41(20-33)19-28(43)42-14-9-22(10-15-42)31-37-18-27(46-31)30-35-12-2-13-36-30/h2-9,12-13,17-18H,10-11,14-16,19-20H2,1H3,(H,38,44)(H,39,40)/t33-/m0/s1
InChIKeyPAXPTRBBTQPICQ-XIFFEERXSA-N
XLogP3.60
TPSA174.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity1120

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-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-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 57685722) is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is CS[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)C3=NC=C(S3)C4=NC=CC=N4)C(=O)NC5=CC6=C(C=C5)NN=C6C7=CC=C(C=C7)F.
What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is PAXPTRBBTQPICQ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H31FN8O2S2/c1-45-33(32(44)38-24-7-8-26-25(17-24)29(40-39-26)21-3-5-23(34)6-4-21)11-16-41(20-33)19-28(43)42-14-9-22(10-15-42)31-37-18-27(46-31)30-35-12-2-13-36-30/h2-9,12-13,17-18H,10-11,14-16,19-20H2,1H3,(H,38,44)(H,39,40)/t33-/m0/s1.
What are the key properties of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 654.80 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 57685722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).