ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate

C29H31FN6O3 — CID 122663555

IUPACethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3cc4nc(C(=O)N5CCCCCC5C)cc(C5CC5)n4n3)c(F)c2)c1
InChIInChI=1S/C29H31FN6O3/c1-3-39-29(38)20-16-31-35(17-20)21-10-11-22(23(30)13-21)24-15-27-32-25(14-26(19-8-9-19)36(27)33-24)28(37)34-12-6-4-5-7-18(34)2/h10-11,13-19H,3-9,12H2,1-2H3
InChIKeyVEPNAVAPCXTAJP-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.18
Rot. Bonds6

About ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate

ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate (PubChem CID 122663555) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
PubChem CID122663555
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Nameethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3cc4nc(C(=O)N5CCCCCC5C)cc(C5CC5)n4n3)c(F)c2)c1
InChIInChI=1S/C29H31FN6O3/c1-3-39-29(38)20-16-31-35(17-20)21-10-11-22(23(30)13-21)24-15-27-32-25(14-26(19-8-9-19)36(27)33-24)28(37)34-12-6-4-5-7-18(34)2/h10-11,13-19H,3-9,12H2,1-2H3
InChIKeyVEPNAVAPCXTAJP-UHFFFAOYSA-N
XLogP5.18
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate (CID 122663555) is ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3cc4nc(C(=O)N5CCCCCC5C)cc(C5CC5)n4n3)c(F)c2)c1.
What is the InChIKey of ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?
The InChIKey is VEPNAVAPCXTAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-3-39-29(38)20-16-31-35(17-20)21-10-11-22(23(30)13-21)24-15-27-32-25(14-26(19-8-9-19)36(27)33-24)28(37)34-12-6-4-5-7-18(34)2/h10-11,13-19H,3-9,12H2,1-2H3.
What are the key properties of ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?
ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[7-cyclopropyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 122663555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).