N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide

C22H16F4N6O2 — CID 67007054

IUPACN-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)nc1N1C[C@@H](O)[C@@H](NC(=O)c2cnc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C22H16F4N6O2/c23-15-3-1-2-12(6-15)19-28-8-14(9-29-19)21(34)30-16-10-32(11-17(16)33)20-13(7-27)4-5-18(31-20)22(24,25)26/h1-6,8-9,16-17,33H,10-11H2,(H,30,34)/t16-,17+/m0/s1
InChIKeyJJYWIMKPGJQRAH-DLBZAZTESA-N
MW472.40 g/mol
LogP2.55
Rot. Bonds4

About N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide

N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 67007054) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID67007054
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC NameN-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(C(F)(F)F)nc1N1C[C@@H](O)[C@@H](NC(=O)c2cnc(-c3cccc(F)c3)nc2)C1
InChIInChI=1S/C22H16F4N6O2/c23-15-3-1-2-12(6-15)19-28-8-14(9-29-19)21(34)30-16-10-32(11-17(16)33)20-13(7-27)4-5-18(31-20)22(24,25)26/h1-6,8-9,16-17,33H,10-11H2,(H,30,34)/t16-,17+/m0/s1
InChIKeyJJYWIMKPGJQRAH-DLBZAZTESA-N
XLogP2.55
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide (CID 67007054) is N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide is N#Cc1ccc(C(F)(F)F)nc1N1C[C@@H](O)[C@@H](NC(=O)c2cnc(-c3cccc(F)c3)nc2)C1.
What is the InChIKey of N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is JJYWIMKPGJQRAH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H16F4N6O2/c23-15-3-1-2-12(6-15)19-28-8-14(9-29-19)21(34)30-16-10-32(11-17(16)33)20-13(7-27)4-5-18(31-20)22(24,25)26/h1-6,8-9,16-17,33H,10-11H2,(H,30,34)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide?
N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 472.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67007054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).