[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide

C28H31FN8O3 — CID 178131245

IUPAC[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide
SMILESCOc1cnn2cc(-c3nn4c(c3C)CCN(C3CC(NC#N)C3)CC4)cc(OC(CO)c3ccc(F)cn3)c12
InChIInChI=1S/C28H31FN8O3/c1-17-23-5-6-35(21-10-20(11-21)32-16-30)7-8-36(23)34-27(17)18-9-24(28-25(39-2)13-33-37(28)14-18)40-26(15-38)22-4-3-19(29)12-31-22/h3-4,9,12-14,20-21,26,32,38H,5-8,10-11,15H2,1-2H3
InChIKeyGVPDOXFVQDHTRV-UHFFFAOYSA-N
MW546.61 g/mol
LogP2.62
Rot. Bonds8

About [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide

[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide (PubChem CID 178131245) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide.

Molecular Properties

Compound Name[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide
PubChem CID178131245
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide
SMILESCOc1cnn2cc(-c3nn4c(c3C)CCN(C3CC(NC#N)C3)CC4)cc(OC(CO)c3ccc(F)cn3)c12
InChIInChI=1S/C28H31FN8O3/c1-17-23-5-6-35(21-10-20(11-21)32-16-30)7-8-36(23)34-27(17)18-9-24(28-25(39-2)13-33-37(28)14-18)40-26(15-38)22-4-3-19(29)12-31-22/h3-4,9,12-14,20-21,26,32,38H,5-8,10-11,15H2,1-2H3
InChIKeyGVPDOXFVQDHTRV-UHFFFAOYSA-N
XLogP2.62
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[5-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]-2-bicyclo[2.2.1]heptanyl]cyanamide
CID 178131338
[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-bicyclo[3.1.0]hexanyl]cyanamide
CID 178131219
[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]cyclohexyl]cyanamide
CID 178131269
[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide
CID 178131393
1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 178130281
[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide
CID 178131262
tert-butyl N-[4-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3,4-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
CID 178131221
4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
CID 164920552
(3S,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carbonitrile
CID 164920882
4-[4-[3-chloro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-cyclopropyltriazol-1-yl]piperidine-1-carbonitrile
CID 177310818
4-[4-[3-(3-amino-3-methylbut-1-ynyl)-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carbonitrile
CID 177310906
4-[3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-6-(3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 178131355

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide?
The IUPAC name of [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide (CID 178131245) is [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide.
What is the SMILES notation for [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide?
The canonical SMILES for [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide is COc1cnn2cc(-c3nn4c(c3C)CCN(C3CC(NC#N)C3)CC4)cc(OC(CO)c3ccc(F)cn3)c12.
What is the InChIKey of [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide?
The InChIKey is GVPDOXFVQDHTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-17-23-5-6-35(21-10-20(11-21)32-16-30)7-8-36(23)34-27(17)18-9-24(28-25(39-2)13-33-37(28)14-18)40-26(15-38)22-4-3-19(29)12-31-22/h3-4,9,12-14,20-21,26,32,38H,5-8,10-11,15H2,1-2H3.
What are the key properties of [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide?
[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide has a molecular weight of 546.61 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]cyclobutyl]cyanamide is sourced from PubChem (CID 178131245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).