[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate

C25H32F2N7O5S+ — CID 169024488

IUPAC[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(n2cc(NC(=O)C3=C[N+]4(C=CC(N5C[C@H]6C[C@@H]5CO6)=NC4)N=C3)c(C(F)F)n2)CC1
InChIInChI=1S/C25H31F2N7O5S/c1-40(36,37)39-13-16-2-4-18(5-3-16)33-11-21(23(31-33)24(26)27)30-25(35)17-9-29-34(12-17)7-6-22(28-15-34)32-10-20-8-19(32)14-38-20/h6-7,9,11-12,16,18-20,24H,2-5,8,10,13-15H2,1H3/p+1/t16?,18?,19-,20-,34?/m1/s1
InChIKeyDWPSUMHBDINPRO-BOSAEWFLSA-O
MW580.64 g/mol
LogP2.52
Rot. Bonds7

About [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate

[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate (PubChem CID 169024488) has the molecular formula C25H32F2N7O5S+ and a molecular weight of 580.64 g/mol. Its IUPAC name is [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate
PubChem CID169024488
Molecular FormulaC25H32F2N7O5S+
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(n2cc(NC(=O)C3=C[N+]4(C=CC(N5C[C@H]6C[C@@H]5CO6)=NC4)N=C3)c(C(F)F)n2)CC1
InChIInChI=1S/C25H31F2N7O5S/c1-40(36,37)39-13-16-2-4-18(5-3-16)33-11-21(23(31-33)24(26)27)30-25(35)17-9-29-34(12-17)7-6-22(28-15-34)32-10-20-8-19(32)14-38-20/h6-7,9,11-12,16,18-20,24H,2-5,8,10,13-15H2,1H3/p+1/t16?,18?,19-,20-,34?/m1/s1
InChIKeyDWPSUMHBDINPRO-BOSAEWFLSA-O
XLogP2.52
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,5-naphthyridine-4-carboxamide
CID 156523920
N-[3-(difluoromethyl)-1-[4-(2-piperidin-4-ylethoxymethyl)cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439840
N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-yl)methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176684957
N-[1-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439877
N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156904496
N-[1-[4-(1-acetylpiperidin-4-yl)oxycyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175626684
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 146599460
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperidin-4-ol
CID 176684961
N-[3-(difluoromethyl)-1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxymethyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161236985
N-[3-(difluoromethyl)-1-[4-[[[4-[2-[[1,3-dioxo-2-[1-oxo-1-(propanoylamino)propan-2-yl]isoindol-4-yl]amino]ethyl]phenyl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733749
3-(difluoromethyl)-1-[4-(iodomethyl)cyclohexyl]-N-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]pyrazol-4-amine
CID 170267291
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701

Frequently Asked Questions

What is the IUPAC name of [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate (CID 169024488) is [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(n2cc(NC(=O)C3=C[N+]4(C=CC(N5C[C@H]6C[C@@H]5CO6)=NC4)N=C3)c(C(F)F)n2)CC1.
What is the InChIKey of [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The InChIKey is DWPSUMHBDINPRO-BOSAEWFLSA-O. The full InChI is InChI=1S/C25H31F2N7O5S/c1-40(36,37)39-13-16-2-4-18(5-3-16)33-11-21(23(31-33)24(26)27)30-25(35)17-9-29-34(12-17)7-6-22(28-15-34)32-10-20-8-19(32)14-38-20/h6-7,9,11-12,16,18-20,24H,2-5,8,10,13-15H2,1H3/p+1/t16?,18?,19-,20-,34?/m1/s1.
What are the key properties of [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
[4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate has a molecular weight of 580.64 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(difluoromethyl)-4-[[8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1,9-diaza-5-azoniaspiro[4.5]deca-1,3,6,8-tetraene-3-carbonyl]amino]pyrazol-1-yl]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 169024488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).