8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C17H21F2N7O — CID 162351826

IUPAC8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C17H21F2N7O/c1-11-8-21-16(23-12-9-22-26(10-12)15(18)19)24-13(11)25-6-3-17(4-7-25)2-5-20-14(17)27/h8-10,15H,2-7H2,1H3,(H,20,27)(H,21,23,24)
InChIKeyROOUYRXCMOACDH-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.23
Rot. Bonds4

About 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351826) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351826
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C17H21F2N7O/c1-11-8-21-16(23-12-9-22-26(10-12)15(18)19)24-13(11)25-6-3-17(4-7-25)2-5-20-14(17)27/h8-10,15H,2-7H2,1H3,(H,20,27)(H,21,23,24)
InChIKeyROOUYRXCMOACDH-UHFFFAOYSA-N
XLogP2.23
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Brepocitinib
CID 118878093
Jak1/tyk2-IN-1
CID 118878262
US9663526, Example 94
CID 118878190
US9663526, Example 95
CID 118878248
((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
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
1-(9-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)-3-azaspiro[5.5]undecan-3-yl)-2,2,2-trifluoroethanone
CID 118390046
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)-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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351826) is 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ROOUYRXCMOACDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N7O/c1-11-8-21-16(23-12-9-22-26(10-12)15(18)19)24-13(11)25-6-3-17(4-7-25)2-5-20-14(17)27/h8-10,15H,2-7H2,1H3,(H,20,27)(H,21,23,24).
What are the key properties of 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 377.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).