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

C27H34F3N5O2 — CID 162764895

IUPAC(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-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(C2CCNC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36)/t19-,20?/m0/s1
InChIKeyGBUDJLHYAQCQFS-XJDOXCRVSA-N
MW517.60 g/mol
LogP4.78
Rot. Bonds5

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

(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764895) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-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-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764895
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-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(C2CCNC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36)/t19-,20?/m0/s1
InChIKeyGBUDJLHYAQCQFS-XJDOXCRVSA-N
XLogP4.78
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-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-pyrrolidin-3-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-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764895) is (3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-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-pyrrolidin-3-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-pyrrolidin-3-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(C2CCNC2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GBUDJLHYAQCQFS-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34/h2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36)/t19-,20?/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 4.78, 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-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).