[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

C31H35FN8O3 — CID 178131338

IUPAC[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
SMILESCOc1cnn2cc(-c3nn4c(c3C)CCN(C3CC5CC3CC5NC#N)CC4)cc(OC(CO)c3ccc(F)cn3)c12
InChIInChI=1S/C31H35FN8O3/c1-18-25-5-6-38(26-11-19-9-20(26)10-24(19)35-17-33)7-8-39(25)37-30(18)21-12-27(31-28(42-2)14-36-40(31)15-21)43-29(16-41)23-4-3-22(32)13-34-23/h3-4,12-15,19-20,24,26,29,35,41H,5-11,16H2,1-2H3
InChIKeyFLNNAWLVRBAPDP-UHFFFAOYSA-N
MW586.67 g/mol
LogP3.26
Rot. Bonds8

About [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

[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 (PubChem CID 178131338) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID178131338
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Name[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
SMILESCOc1cnn2cc(-c3nn4c(c3C)CCN(C3CC5CC3CC5NC#N)CC4)cc(OC(CO)c3ccc(F)cn3)c12
InChIInChI=1S/C31H35FN8O3/c1-18-25-5-6-38(26-11-19-9-20(26)10-24(19)35-17-33)7-8-39(25)37-30(18)21-12-27(31-28(42-2)14-36-40(31)15-21)43-29(16-41)23-4-3-22(32)13-34-23/h3-4,12-15,19-20,24,26,29,35,41H,5-11,16H2,1-2H3
InChIKeyFLNNAWLVRBAPDP-UHFFFAOYSA-N
XLogP3.26
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cnn2cc(-c3nn4c(c3C)CCN(C3CC5CC3CC5NC#N)CC4)cc(OC(CO)c3ccc(F)cn3)c12.
What is the InChIKey of [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?
The InChIKey is FLNNAWLVRBAPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-18-25-5-6-38(26-11-19-9-20(26)10-24(19)35-17-33)7-8-39(25)37-30(18)21-12-27(31-28(42-2)14-36-40(31)15-21)43-29(16-41)23-4-3-22(32)13-34-23/h3-4,12-15,19-20,24,26,29,35,41H,5-11,16H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 586.67 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 178131338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).