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

C28H36F3N5O2 — CID 162764927

IUPAC(3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-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)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H36F3N5O2/c1-19-3-4-23(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)22-13-25(21-6-7-34(2)18-21)33-26(14-22)35-9-11-38-12-10-35/h3-4,13-15,20-21H,5-12,16-18H2,1-2H3,(H,32,37)/t20-,21?/m0/s1
InChIKeyHAEZPFIJZVATKC-BGERDNNASA-N
MW531.62 g/mol
LogP5.12
Rot. Bonds5

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

(3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764927) has the molecular formula C28H36F3N5O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764927
Molecular FormulaC28H36F3N5O2
Molecular Weight531.62 g/mol
Exact Mass531.28
IUPAC Name(3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-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)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H36F3N5O2/c1-19-3-4-23(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)22-13-25(21-6-7-34(2)18-21)33-26(14-22)35-9-11-38-12-10-35/h3-4,13-15,20-21H,5-12,16-18H2,1-2H3,(H,32,37)/t20-,21?/m0/s1
InChIKeyHAEZPFIJZVATKC-BGERDNNASA-N
XLogP5.12
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764927) is (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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)C2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is HAEZPFIJZVATKC-BGERDNNASA-N. The full InChI is InChI=1S/C28H36F3N5O2/c1-19-3-4-23(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)22-13-25(21-6-7-34(2)18-21)33-26(14-22)35-9-11-38-12-10-35/h3-4,13-15,20-21H,5-12,16-18H2,1-2H3,(H,32,37)/t20-,21?/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(1-methylpyrrolidin-3-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).