6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C21H19FN4O4 — CID 71283242

IUPAC6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2C[C@H](O)[C@@H](O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29)/t17-,18-/m0/s1
InChIKeyDQVWZYVJOHZANB-ROUUACIJSA-N
MW410.41 g/mol
LogP1.72
Rot. Bonds5

About 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283242) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283242
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2C[C@H](O)[C@@H](O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29)/t17-,18-/m0/s1
InChIKeyDQVWZYVJOHZANB-ROUUACIJSA-N
XLogP1.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283242) is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2C[C@H](O)[C@@H](O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is DQVWZYVJOHZANB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29)/t17-,18-/m0/s1.
What are the key properties of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).