4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide

C16H22F2N4O2 — CID 125022635

IUPAC4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N4O2/c17-16(18)4-2-12(3-5-16)13(23)21-10-15(24)6-9-22(11-15)14-19-7-1-8-20-14/h1,7-8,12,24H,2-6,9-11H2,(H,21,23)/t15-/m0/s1
InChIKeyYRXWKIYPEGXUQC-HNNXBMFYSA-N
MW340.37 g/mol
LogP1.36
Rot. Bonds4

About 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 125022635) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID125022635
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N4O2/c17-16(18)4-2-12(3-5-16)13(23)21-10-15(24)6-9-22(11-15)14-19-7-1-8-20-14/h1,7-8,12,24H,2-6,9-11H2,(H,21,23)/t15-/m0/s1
InChIKeyYRXWKIYPEGXUQC-HNNXBMFYSA-N
XLogP1.36
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 125022635) is 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide is O=C(NC[C@@]1(O)CCN(c2ncccn2)C1)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is YRXWKIYPEGXUQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c17-16(18)4-2-12(3-5-16)13(23)21-10-15(24)6-9-22(11-15)14-19-7-1-8-20-14/h1,7-8,12,24H,2-6,9-11H2,(H,21,23)/t15-/m0/s1.
What are the key properties of 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 125022635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).