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

C26H30F3N7O2 — CID 162764699

IUPAC(3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-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(-c2nncn2C)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30F3N7O2/c1-17-3-4-20(31-25(37)36-6-5-18(15-36)14-26(27,28)29)13-21(17)19-11-22(24-33-30-16-34(24)2)32-23(12-19)35-7-9-38-10-8-35/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,31,37)/t18-/m0/s1
InChIKeyMDNPHWHBQYGGDS-SFHVURJKSA-N
MW529.57 g/mol
LogP4.50
Rot. Bonds5

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

(3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764699) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764699
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name(3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-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(-c2nncn2C)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30F3N7O2/c1-17-3-4-20(31-25(37)36-6-5-18(15-36)14-26(27,28)29)13-21(17)19-11-22(24-33-30-16-34(24)2)32-23(12-19)35-7-9-38-10-8-35/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,31,37)/t18-/m0/s1
InChIKeyMDNPHWHBQYGGDS-SFHVURJKSA-N
XLogP4.50
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764699) is (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-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-(4-methyl-1,2,4-triazol-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(-c2nncn2C)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is MDNPHWHBQYGGDS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-17-3-4-20(31-25(37)36-6-5-18(15-36)14-26(27,28)29)13-21(17)19-11-22(24-33-30-16-34(24)2)32-23(12-19)35-7-9-38-10-8-35/h3-4,11-13,16,18H,5-10,14-15H2,1-2H3,(H,31,37)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).