6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide

C19H22F2N4O — CID 125006773

IUPAC6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(Cc3cc(F)cc(F)c3)CC2)ncn1
InChIInChI=1S/C19H22F2N4O/c20-15-6-14(7-16(21)9-15)11-25-4-1-2-13(3-5-25)8-17-10-18(19(22)26)24-12-23-17/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,26)/t13-/m0/s1
InChIKeyUISJPTHLOVPIKF-ZDUSSCGKSA-N
MW360.41 g/mol
LogP2.70
Rot. Bonds5

About 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide

6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 125006773) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID125006773
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCCN(Cc3cc(F)cc(F)c3)CC2)ncn1
InChIInChI=1S/C19H22F2N4O/c20-15-6-14(7-16(21)9-15)11-25-4-1-2-13(3-5-25)8-17-10-18(19(22)26)24-12-23-17/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,26)/t13-/m0/s1
InChIKeyUISJPTHLOVPIKF-ZDUSSCGKSA-N
XLogP2.70
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110623
6-[[(4S)-1-(pyrazin-2-ylmethyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947582
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
6-[[(4R)-1-(cyclobutanecarbonyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124947519
6-[[1-(2-cyclopentylacetyl)azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110378
6-[[(4S)-1-pyrimidin-4-ylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124989944
6-[[(4S)-1-benzoylazepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 124986245
[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methanamine
CID 67492267
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
2-methyl-6-[[(3R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124953767
6-[[(4S)-1-[2-[(2-fluorophenyl)methyl]pyridine-4-carbonyl]azepan-4-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124993100
6-[[(3R)-1-(5-fluoro-2-pyridinyl)piperidin-3-yl]methyl]-2-methylpyrimidine-4-carboxamide
CID 125020264

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide (CID 125006773) is 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(C[C@H]2CCCN(Cc3cc(F)cc(F)c3)CC2)ncn1.
What is the InChIKey of 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is UISJPTHLOVPIKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F2N4O/c20-15-6-14(7-16(21)9-15)11-25-4-1-2-13(3-5-25)8-17-10-18(19(22)26)24-12-23-17/h6-7,9-10,12-13H,1-5,8,11H2,(H2,22,26)/t13-/m0/s1.
What are the key properties of 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide?
6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-1-[(3,5-difluorophenyl)methyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 125006773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).