[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium

C25H21FN7NbO6PS — CID 171848410

IUPAC[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(OP(=O)(O)O[N+](=O)[O-])CC1.[Nb]
InChIInChI=1S/C25H21FN7O6PS.Nb/c1-15-22(13-30-32(15)20-3-5-21(6-4-20)38-40(36,37)39-33(34)35)17-9-24(25-18(11-28)12-29-31(25)14-17)41-23-7-2-19(26)8-16(23)10-27;/h2,7-9,12-14,20-21H,3-6H2,1H3,(H,36,37);
InChIKeyJRFFYUINXRAKPE-UHFFFAOYSA-N
MW690.43 g/mol
LogP5.35
Rot. Bonds8

About [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium

[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium (PubChem CID 171848410) has the molecular formula C25H21FN7NbO6PS and a molecular weight of 690.43 g/mol. Its IUPAC name is [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium.

Molecular Properties

Compound Name[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium
PubChem CID171848410
Molecular FormulaC25H21FN7NbO6PS
Molecular Weight690.43 g/mol
Exact Mass690.01
IUPAC Name[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium
SMILESCc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(OP(=O)(O)O[N+](=O)[O-])CC1.[Nb]
InChIInChI=1S/C25H21FN7O6PS.Nb/c1-15-22(13-30-32(15)20-3-5-21(6-4-20)38-40(36,37)39-33(34)35)17-9-24(25-18(11-28)12-29-31(25)14-17)41-23-7-2-19(26)8-16(23)10-27;/h2,7-9,12-14,20-21H,3-6H2,1H3,(H,36,37);
InChIKeyJRFFYUINXRAKPE-UHFFFAOYSA-N
XLogP5.35
TPSA181.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847831
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-5,5-dimethylpyrrolidin-3-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847843
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(4S)-1,2,2-trimethylpiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847807
4-(2-cyano-4-methylphenyl)sulfanyl-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847257
4-(4-chloro-2-cyanophenyl)sulfanyl-6-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848267
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847296
4-[(3,5-difluoro-2-pyridinyl)sulfanyl]-6-[5-methyl-1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848290
4-[(3,5-difluoro-6-methyl-2-pyridinyl)sulfanyl]-6-[5-methyl-1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848159
4-(2-cyanophenyl)sulfanyl-6-[5-methyl-1-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848370
4-[(3,5-difluoro-2-pyridinyl)sulfanyl]-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848106
N-[4-[4-[3-cyano-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 171847958
methyl (3S)-3-[4-[3-cyano-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847231

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium?
The IUPAC name of [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium (CID 171848410) is [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium.
What is the SMILES notation for [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium?
The canonical SMILES for [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium is Cc1c(-c2cc(Sc3ccc(F)cc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(OP(=O)(O)O[N+](=O)[O-])CC1.[Nb].
What is the InChIKey of [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium?
The InChIKey is JRFFYUINXRAKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN7O6PS.Nb/c1-15-22(13-30-32(15)20-3-5-21(6-4-20)38-40(36,37)39-33(34)35)17-9-24(25-18(11-28)12-29-31(25)14-17)41-23-7-2-19(26)8-16(23)10-27;/h2,7-9,12-14,20-21H,3-6H2,1H3,(H,36,37);.
What are the key properties of [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium?
[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium has a molecular weight of 690.43 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium is sourced from PubChem (CID 171848410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).