(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C24H28F4N4O2 — CID 162764792

IUPAC(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H28F4N4O2/c1-15-9-20(25)21(30-23(33)32-4-3-17(14-32)13-24(26,27)28)12-19(15)18-10-16(2)29-22(11-18)31-5-7-34-8-6-31/h9-12,17H,3-8,13-14H2,1-2H3,(H,30,33)/t17-/m0/s1
InChIKeyXGYIOJFNFJRYHD-KRWDZBQOSA-N
MW480.51 g/mol
LogP5.15
Rot. Bonds4

About (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764792) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764792
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Name(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H28F4N4O2/c1-15-9-20(25)21(30-23(33)32-4-3-17(14-32)13-24(26,27)28)12-19(15)18-10-16(2)29-22(11-18)31-5-7-34-8-6-31/h9-12,17H,3-8,13-14H2,1-2H3,(H,30,33)/t17-/m0/s1
InChIKeyXGYIOJFNFJRYHD-KRWDZBQOSA-N
XLogP5.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764792) is (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1.
What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is XGYIOJFNFJRYHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c1-15-9-20(25)21(30-23(33)32-4-3-17(14-32)13-24(26,27)28)12-19(15)18-10-16(2)29-22(11-18)31-5-7-34-8-6-31/h9-12,17H,3-8,13-14H2,1-2H3,(H,30,33)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-fluoro-4-methyl-5-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).