[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide

C58H67FN12O2 — CID 159441048

IUPAC[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide
SMILESCCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3F)nn12
InChIInChI=1S/C29H33FN6O.C29H34N6O/c1-3-23-16-27(29(37)35-12-6-4-5-7-19(35)2)33-28-17-26(34-36(23)28)24-11-10-21(15-25(24)30)14-22(32-18-31)13-20-8-9-20;1-3-25-17-27(29(36)34-14-6-4-5-7-20(34)2)32-28-18-26(33-35(25)28)23-12-10-22(11-13-23)16-24(31-19-30)15-21-8-9-21/h10-11,15-17,19-20H,3-9,12-14H2,1-2H3;10-13,17-18,20-21H,3-9,14-16H2,1-2H3/b32-22+;31-24+
InChIKeyLSEHTXYFYONEIX-JCZHJQOCSA-N
MW983.25 g/mol
LogP11.40
Rot. Bonds14

About [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide

[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide (PubChem CID 159441048) has the molecular formula C58H67FN12O2 and a molecular weight of 983.25 g/mol. Its IUPAC name is [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide
PubChem CID159441048
Molecular FormulaC58H67FN12O2
Molecular Weight983.25 g/mol
Exact Mass982.55
IUPAC Name[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide
SMILESCCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3F)nn12
InChIInChI=1S/C29H33FN6O.C29H34N6O/c1-3-23-16-27(29(37)35-12-6-4-5-7-19(35)2)33-28-17-26(34-36(23)28)24-11-10-21(15-25(24)30)14-22(32-18-31)13-20-8-9-20;1-3-25-17-27(29(36)34-14-6-4-5-7-20(34)2)32-28-18-26(33-35(25)28)23-12-10-22(11-13-23)16-24(31-19-30)15-21-8-9-21/h10-11,15-17,19-20H,3-9,12-14H2,1-2H3;10-13,17-18,20-21H,3-9,14-16H2,1-2H3/b32-22+;31-24+
InChIKeyLSEHTXYFYONEIX-JCZHJQOCSA-N
XLogP11.40
TPSA173.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.25
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide?
The IUPAC name of [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide (CID 159441048) is [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide.
What is the SMILES notation for [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide?
The canonical SMILES for [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide is CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3)nn12.CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C/C(CC4CC4)=N/C#N)cc3F)nn12.
What is the InChIKey of [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide?
The InChIKey is LSEHTXYFYONEIX-JCZHJQOCSA-N. The full InChI is InChI=1S/C29H33FN6O.C29H34N6O/c1-3-23-16-27(29(37)35-12-6-4-5-7-19(35)2)33-28-17-26(34-36(23)28)24-11-10-21(15-25(24)30)14-22(32-18-31)13-20-8-9-20;1-3-25-17-27(29(36)34-14-6-4-5-7-20(34)2)32-28-18-26(33-35(25)28)23-12-10-22(11-13-23)16-24(31-19-30)15-21-8-9-21/h10-11,15-17,19-20H,3-9,12-14H2,1-2H3;10-13,17-18,20-21H,3-9,14-16H2,1-2H3/b32-22+;31-24+.
What are the key properties of [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide?
[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide has a molecular weight of 983.25 g/mol, XLogP of 11.40, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propan-2-ylidene]cyanamide;[1-cyclopropyl-3-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]propan-2-ylidene]cyanamide is sourced from PubChem (CID 159441048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).