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

C26H29F3N6O2 — CID 162764905

IUPAC(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-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(-c2cn[nH]c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H29F3N6O2/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36)/t18-/m0/s1
InChIKeyPGXPZTVXKKXPMB-SFHVURJKSA-N
MW514.55 g/mol
LogP5.09
Rot. Bonds5

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

(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764905) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764905
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-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(-c2cn[nH]c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H29F3N6O2/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36)/t18-/m0/s1
InChIKeyPGXPZTVXKKXPMB-SFHVURJKSA-N
XLogP5.09
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-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-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764905) is (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-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-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-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(-c2cn[nH]c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is PGXPZTVXKKXPMB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).