benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C30H26F2N4O3 — CID 90379362

IUPACbenzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=C(c1ccc(-c2c(F)cncc2F)cc1)N(C1CC1)C1CCc2nn(C(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C30H26F2N4O3/c31-25-15-33-16-26(32)28(25)20-6-8-21(9-7-20)29(37)36(23-10-11-23)24-12-13-27-22(14-24)17-35(34-27)30(38)39-18-19-4-2-1-3-5-19/h1-9,15-17,23-24H,10-14,18H2
InChIKeyKPJBBYVCGOJMJC-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.57
Rot. Bonds6

About benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90379362) has the molecular formula C30H26F2N4O3 and a molecular weight of 528.56 g/mol. Its IUPAC name is benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90379362
Molecular FormulaC30H26F2N4O3
Molecular Weight528.56 g/mol
Exact Mass528.20
IUPAC Namebenzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=C(c1ccc(-c2c(F)cncc2F)cc1)N(C1CC1)C1CCc2nn(C(=O)OCc3ccccc3)cc2C1
InChIInChI=1S/C30H26F2N4O3/c31-25-15-33-16-26(32)28(25)20-6-8-21(9-7-20)29(37)36(23-10-11-23)24-12-13-27-22(14-24)17-35(34-27)30(38)39-18-19-4-2-1-3-5-19/h1-9,15-17,23-24H,10-14,18H2
InChIKeyKPJBBYVCGOJMJC-UHFFFAOYSA-N
XLogP5.57
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90379362) is benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is O=C(c1ccc(-c2c(F)cncc2F)cc1)N(C1CC1)C1CCc2nn(C(=O)OCc3ccccc3)cc2C1.
What is the InChIKey of benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is KPJBBYVCGOJMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3/c31-25-15-33-16-26(32)28(25)20-6-8-21(9-7-20)29(37)36(23-10-11-23)24-12-13-27-22(14-24)17-35(34-27)30(38)39-18-19-4-2-1-3-5-19/h1-9,15-17,23-24H,10-14,18H2.
What are the key properties of benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[cyclopropyl-[4-(3,5-difluoro-4-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90379362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).