1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one

C22H31F3N8O — CID 155270037

IUPAC1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H31F3N8O/c23-22(24,25)18-14-28-21(30-16-13-29-33(15-16)17-6-9-26-10-7-17)31-20(18)27-8-4-12-32-11-3-1-2-5-19(32)34/h13-15,17,26H,1-12H2,(H2,27,28,30,31)
InChIKeyPSWCCKCLESISMH-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.56
Rot. Bonds8

About 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one

1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 155270037) has the molecular formula C22H31F3N8O and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
PubChem CID155270037
Molecular FormulaC22H31F3N8O
Molecular Weight480.54 g/mol
Exact Mass480.26
IUPAC Name1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
SMILESO=C1CCCCCN1CCCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H31F3N8O/c23-22(24,25)18-14-28-21(30-16-13-29-33(15-16)17-6-9-26-10-7-17)31-20(18)27-8-4-12-32-11-3-1-2-5-19(32)34/h13-15,17,26H,1-12H2,(H2,27,28,30,31)
InChIKeyPSWCCKCLESISMH-UHFFFAOYSA-N
XLogP3.56
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Brepocitinib
CID 118878093
((S)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 135087198
N-hydroxy-7-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 141728874
Jak1/tyk2-IN-4
CID 162351808
8-[5-Methyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351819
Jak1/tyk2-IN-3
CID 162351826
3-Cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 127045965
[(1S)-2,2-difluorocyclopropyl]-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155520341
[(1R)-2,2-difluorocyclopropyl]-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155534972
(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155541097
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155543349
cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155547916

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one (CID 155270037) is 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is O=C1CCCCCN1CCCNc1nc(Nc2cnn(C3CCNCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
The InChIKey is PSWCCKCLESISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O/c23-22(24,25)18-14-28-21(30-16-13-29-33(15-16)17-6-9-26-10-7-17)31-20(18)27-8-4-12-32-11-3-1-2-5-19(32)34/h13-15,17,26H,1-12H2,(H2,27,28,30,31).
What are the key properties of 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one?
1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 480.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one is sourced from PubChem (CID 155270037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).