(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C23H21F4N5O — CID 169176649

IUPAC(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CN(CC(F)(F)F)C[C@H]2c2ccccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C23H21F4N5O/c1-14-5-6-16(8-17(14)21-29-9-15(24)10-30-21)31-22(33)19-12-32(13-23(25,26)27)11-18(19)20-4-2-3-7-28-20/h2-10,18-19H,11-13H2,1H3,(H,31,33)/t18-,19+/m1/s1
InChIKeyZVCMPRFLVPLGCY-MOPGFXCFSA-N
MW459.45 g/mol
LogP4.20
Rot. Bonds5

About (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 169176649) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID169176649
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CN(CC(F)(F)F)C[C@H]2c2ccccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C23H21F4N5O/c1-14-5-6-16(8-17(14)21-29-9-15(24)10-30-21)31-22(33)19-12-32(13-23(25,26)27)11-18(19)20-4-2-3-7-28-20/h2-10,18-19H,11-13H2,1H3,(H,31,33)/t18-,19+/m1/s1
InChIKeyZVCMPRFLVPLGCY-MOPGFXCFSA-N
XLogP4.20
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 169176649) is (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CN(CC(F)(F)F)C[C@H]2c2ccccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZVCMPRFLVPLGCY-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H21F4N5O/c1-14-5-6-16(8-17(14)21-29-9-15(24)10-30-21)31-22(33)19-12-32(13-23(25,26)27)11-18(19)20-4-2-3-7-28-20/h2-10,18-19H,11-13H2,1H3,(H,31,33)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 169176649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).