2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide

C19H17FN6O2 — CID 67006986

IUPAC2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]1O)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C19H17FN6O2/c20-14-4-1-3-12(7-14)17-23-8-13(9-24-17)18(28)25-15-10-26(11-16(15)27)19-21-5-2-6-22-19/h1-9,15-16,27H,10-11H2,(H,25,28)/t15-,16+/m1/s1
InChIKeyWXVGIEPMLLHJCA-CVEARBPZSA-N
MW380.38 g/mol
LogP1.05
Rot. Bonds4

About 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide

2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 67006986) has the molecular formula C19H17FN6O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID67006986
Molecular FormulaC19H17FN6O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]1O)c1cnc(-c2cccc(F)c2)nc1
InChIInChI=1S/C19H17FN6O2/c20-14-4-1-3-12(7-14)17-23-8-13(9-24-17)18(28)25-15-10-26(11-16(15)27)19-21-5-2-6-22-19/h1-9,15-16,27H,10-11H2,(H,25,28)/t15-,16+/m1/s1
InChIKeyWXVGIEPMLLHJCA-CVEARBPZSA-N
XLogP1.05
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 67006986) is 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide is O=C(N[C@@H]1CN(c2ncccn2)C[C@@H]1O)c1cnc(-c2cccc(F)c2)nc1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is WXVGIEPMLLHJCA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H17FN6O2/c20-14-4-1-3-12(7-14)17-23-8-13(9-24-17)18(28)25-15-10-26(11-16(15)27)19-21-5-2-6-22-19/h1-9,15-16,27H,10-11H2,(H,25,28)/t15-,16+/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide?
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67006986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).