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

C30H28F2N4O2 — CID 129300644

IUPACbenzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2c(n1)CCC(N(Cc1ccc(-c3c(F)cncc3F)cc1)C1CC1)C2
InChIInChI=1S/C30H28F2N4O2/c31-26-15-33-16-27(32)29(26)22-8-6-20(7-9-22)17-35(24-10-11-24)25-12-13-28-23(14-25)18-36(34-28)30(37)38-19-21-4-2-1-3-5-21/h1-9,15-16,18,24-25H,10-14,17,19H2
InChIKeyUDIJRNKYJTUQRK-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.93
Rot. Bonds7

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

benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 129300644) has the molecular formula C30H28F2N4O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID129300644
Molecular FormulaC30H28F2N4O2
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Namebenzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=C(OCc1ccccc1)n1cc2c(n1)CCC(N(Cc1ccc(-c3c(F)cncc3F)cc1)C1CC1)C2
InChIInChI=1S/C30H28F2N4O2/c31-26-15-33-16-27(32)29(26)22-8-6-20(7-9-22)17-35(24-10-11-24)25-12-13-28-23(14-25)18-36(34-28)30(37)38-19-21-4-2-1-3-5-21/h1-9,15-16,18,24-25H,10-14,17,19H2
InChIKeyUDIJRNKYJTUQRK-UHFFFAOYSA-N
XLogP5.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.93
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)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 129300644) is benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is O=C(OCc1ccccc1)n1cc2c(n1)CCC(N(Cc1ccc(-c3c(F)cncc3F)cc1)C1CC1)C2.
What is the InChIKey of benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is UDIJRNKYJTUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O2/c31-26-15-33-16-27(32)29(26)22-8-6-20(7-9-22)17-35(24-10-11-24)25-12-13-28-23(14-25)18-36(34-28)30(37)38-19-21-4-2-1-3-5-21/h1-9,15-16,18,24-25H,10-14,17,19H2.
What are the key properties of benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
benzyl 5-[cyclopropyl-[[4-(3,5-difluoro-4-pyridinyl)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 5.93, 7 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)phenyl]methyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 129300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).