(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H31F3N6O2 — CID 162764805

IUPAC(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccn(C)n2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-18-3-4-21(31-26(37)36-8-5-19(17-36)16-27(28,29)30)15-22(18)20-13-24(23-6-7-34(2)33-23)32-25(14-20)35-9-11-38-12-10-35/h3-4,6-7,13-15,19H,5,8-12,16-17H2,1-2H3,(H,31,37)/t19-/m0/s1
InChIKeyQKEKRLOKHRHWAU-IBGZPJMESA-N
MW528.58 g/mol
LogP5.10
Rot. Bonds5

About (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764805) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764805
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccn(C)n2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-18-3-4-21(31-26(37)36-8-5-19(17-36)16-27(28,29)30)15-22(18)20-13-24(23-6-7-34(2)33-23)32-25(14-20)35-9-11-38-12-10-35/h3-4,6-7,13-15,19H,5,8-12,16-17H2,1-2H3,(H,31,37)/t19-/m0/s1
InChIKeyQKEKRLOKHRHWAU-IBGZPJMESA-N
XLogP5.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764805) is (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccn(C)n2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is QKEKRLOKHRHWAU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-18-3-4-21(31-26(37)36-8-5-19(17-36)16-27(28,29)30)15-22(18)20-13-24(23-6-7-34(2)33-23)32-25(14-20)35-9-11-38-12-10-35/h3-4,6-7,13-15,19H,5,8-12,16-17H2,1-2H3,(H,31,37)/t19-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).