[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone

C15H16ClFN4O — CID 167425584

IUPAC[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone
SMILESO=C(c1cnc(Cl)cc1NCc1cnn(CCF)c1)C1CC1
InChIInChI=1S/C15H16ClFN4O/c16-14-5-13(12(8-19-14)15(22)11-1-2-11)18-6-10-7-20-21(9-10)4-3-17/h5,7-9,11H,1-4,6H2,(H,18,19)
InChIKeyLRVOVUMAFXBFNO-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.11
Rot. Bonds7

About [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone

[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone (PubChem CID 167425584) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone
PubChem CID167425584
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC Name[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone
SMILESO=C(c1cnc(Cl)cc1NCc1cnn(CCF)c1)C1CC1
InChIInChI=1S/C15H16ClFN4O/c16-14-5-13(12(8-19-14)15(22)11-1-2-11)18-6-10-7-20-21(9-10)4-3-17/h5,7-9,11H,1-4,6H2,(H,18,19)
InChIKeyLRVOVUMAFXBFNO-UHFFFAOYSA-N
XLogP3.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425557
[4-[[[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167427307
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
1-(2-fluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126967961
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxamide
CID 64829980
1-(3,5-difluorophenyl)-N-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]methanamine
CID 122168259
1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166256283
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(1-methylpyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 146381870
4-(chloromethyl)-1-(2-fluoroethyl)pyrazole;hydrochloride
CID 126964998
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970
2-[4-[(4-chloro-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64830927
4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone?
The IUPAC name of [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone (CID 167425584) is [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone.
What is the SMILES notation for [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone?
The canonical SMILES for [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone is O=C(c1cnc(Cl)cc1NCc1cnn(CCF)c1)C1CC1.
What is the InChIKey of [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone?
The InChIKey is LRVOVUMAFXBFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c16-14-5-13(12(8-19-14)15(22)11-1-2-11)18-6-10-7-20-21(9-10)4-3-17/h5,7-9,11H,1-4,6H2,(H,18,19).
What are the key properties of [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone?
[6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone has a molecular weight of 322.77 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[[1-(2-fluoroethyl)pyrazol-4-yl]methylamino]-3-pyridinyl]-cyclopropylmethanone is sourced from PubChem (CID 167425584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).