(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C13H16FN5O — CID 135111729

IUPAC(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3ncc(F)cn3)C[C@H]2O)n[nH]1
InChIInChI=1S/C13H16FN5O/c1-8-2-11(18-17-8)3-9-6-19(7-12(9)20)13-15-4-10(14)5-16-13/h2,4-5,9,12,20H,3,6-7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyLEVPVQBRBMULCQ-BXKDBHETSA-N
MW277.30 g/mol
LogP0.69
Rot. Bonds3

About (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 135111729) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID135111729
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3ncc(F)cn3)C[C@H]2O)n[nH]1
InChIInChI=1S/C13H16FN5O/c1-8-2-11(18-17-8)3-9-6-19(7-12(9)20)13-15-4-10(14)5-16-13/h2,4-5,9,12,20H,3,6-7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyLEVPVQBRBMULCQ-BXKDBHETSA-N
XLogP0.69
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 135111729) is (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(c3ncc(F)cn3)C[C@H]2O)n[nH]1.
What is the InChIKey of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is LEVPVQBRBMULCQ-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-8-2-11(18-17-8)3-9-6-19(7-12(9)20)13-15-4-10(14)5-16-13/h2,4-5,9,12,20H,3,6-7H2,1H3,(H,17,18)/t9-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 277.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135111729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).