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

C28H33F5N4O3 — CID 155160791

IUPAC(3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCC(F)(F)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H33F5N4O3/c1-18-2-3-21(34-26(38)37-7-5-19(17-37)15-28(31,32)33)14-23(18)20-12-24(36-8-10-39-11-9-36)35-25(13-20)40-22-4-6-27(29,30)16-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,34,38)/t19-,22-/m0/s1
InChIKeyZOILRZYZHZTALG-UGKGYDQZSA-N
MW568.59 g/mol
LogP6.27
Rot. Bonds6

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

(3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160791) has the molecular formula C28H33F5N4O3 and a molecular weight of 568.59 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160791
Molecular FormulaC28H33F5N4O3
Molecular Weight568.59 g/mol
Exact Mass568.25
IUPAC Name(3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCC(F)(F)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H33F5N4O3/c1-18-2-3-21(34-26(38)37-7-5-19(17-37)15-28(31,32)33)14-23(18)20-12-24(36-8-10-39-11-9-36)35-25(13-20)40-22-4-6-27(29,30)16-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,34,38)/t19-,22-/m0/s1
InChIKeyZOILRZYZHZTALG-UGKGYDQZSA-N
XLogP6.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-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-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160791) is (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCC(F)(F)C2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZOILRZYZHZTALG-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H33F5N4O3/c1-18-2-3-21(34-26(38)37-7-5-19(17-37)15-28(31,32)33)14-23(18)20-12-24(36-8-10-39-11-9-36)35-25(13-20)40-22-4-6-27(29,30)16-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,34,38)/t19-,22-/m0/s1.
What are the key properties of (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 568.59 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-[(1S)-3,3-difluorocyclopentyl]oxy-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).