8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one

C28H30F2N10O3S — CID 167426077

IUPAC8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
SMILESO=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3ccn(C(F)F)n3)CC2)N1
InChIInChI=1S/C28H30F2N10O3S/c29-27(30)39-12-7-21(38-39)20-15-32-24(13-22(20)34-18-3-8-28(9-4-18)10-5-25(41)37-28)35-23-6-11-31-26(36-23)17-14-33-40(16-17)44(42,43)19-1-2-19/h6-7,11-16,18-19,27H,1-5,8-10H2,(H,37,41)(H2,31,32,34,35,36)
InChIKeyUQSHAJZBLUGGHY-UHFFFAOYSA-N
MW624.68 g/mol
LogP4.08
Rot. Bonds9

About 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one

8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one (PubChem CID 167426077) has the molecular formula C28H30F2N10O3S and a molecular weight of 624.68 g/mol. Its IUPAC name is 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
PubChem CID167426077
Molecular FormulaC28H30F2N10O3S
Molecular Weight624.68 g/mol
Exact Mass624.22
IUPAC Name8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one
SMILESO=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3ccn(C(F)F)n3)CC2)N1
InChIInChI=1S/C28H30F2N10O3S/c29-27(30)39-12-7-21(38-39)20-15-32-24(13-22(20)34-18-3-8-28(9-4-18)10-5-25(41)37-28)35-23-6-11-31-26(36-23)17-14-33-40(16-17)44(42,43)19-1-2-19/h6-7,11-16,18-19,27H,1-5,8-10H2,(H,37,41)(H2,31,32,34,35,36)
InChIKeyUQSHAJZBLUGGHY-UHFFFAOYSA-N
XLogP4.08
TPSA161.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one (CID 167426077) is 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one is O=C1CCC2(CCC(Nc3cc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)ncc3-c3ccn(C(F)F)n3)CC2)N1.
What is the InChIKey of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
The InChIKey is UQSHAJZBLUGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N10O3S/c29-27(30)39-12-7-21(38-39)20-15-32-24(13-22(20)34-18-3-8-28(9-4-18)10-5-25(41)37-28)35-23-6-11-31-26(36-23)17-14-33-40(16-17)44(42,43)19-1-2-19/h6-7,11-16,18-19,27H,1-5,8-10H2,(H,37,41)(H2,31,32,34,35,36).
What are the key properties of 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one?
8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one has a molecular weight of 624.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 167426077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).