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

C26H30F4N4O2 — CID 162764693

IUPAC(3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30F4N4O2/c1-16-10-21(27)23(32-25(35)34-5-4-17(15-34)14-26(28,29)30)13-20(16)19-11-22(18-2-3-18)31-24(12-19)33-6-8-36-9-7-33/h10-13,17-18H,2-9,14-15H2,1H3,(H,32,35)/t17-/m0/s1
InChIKeyMMARFMOQDDUBBP-KRWDZBQOSA-N
MW506.54 g/mol
LogP5.72
Rot. Bonds5

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

(3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764693) has the molecular formula C26H30F4N4O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764693
Molecular FormulaC26H30F4N4O2
Molecular Weight506.54 g/mol
Exact Mass506.23
IUPAC Name(3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CC2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H30F4N4O2/c1-16-10-21(27)23(32-25(35)34-5-4-17(15-34)14-26(28,29)30)13-20(16)19-11-22(18-2-3-18)31-24(12-19)33-6-8-36-9-7-33/h10-13,17-18H,2-9,14-15H2,1H3,(H,32,35)/t17-/m0/s1
InChIKeyMMARFMOQDDUBBP-KRWDZBQOSA-N
XLogP5.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764693) is (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CC2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is MMARFMOQDDUBBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F4N4O2/c1-16-10-21(27)23(32-25(35)34-5-4-17(15-34)14-26(28,29)30)13-20(16)19-11-22(18-2-3-18)31-24(12-19)33-6-8-36-9-7-33/h10-13,17-18H,2-9,14-15H2,1H3,(H,32,35)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).