N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide

C35H38F2N4O3 — CID 134188707

IUPACN-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NCC2CCC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(F)F)cc5)cc4)CC3)cc12
InChIInChI=1S/C35H38F2N4O3/c1-23-30(33(42)38-20-24-4-3-5-24)14-15-32-31(23)22-41(39-32)21-25-16-18-40(19-17-25)34(43)26-6-10-28(11-7-26)44-29-12-8-27(9-13-29)35(2,36)37/h6-15,22,24-25H,3-5,16-21H2,1-2H3,(H,38,42)
InChIKeyUHXQAOPSERYGSI-UHFFFAOYSA-N
MW600.71 g/mol
LogP7.33
Rot. Bonds9

About N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide

N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide (PubChem CID 134188707) has the molecular formula C35H38F2N4O3 and a molecular weight of 600.71 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
PubChem CID134188707
Molecular FormulaC35H38F2N4O3
Molecular Weight600.71 g/mol
Exact Mass600.29
IUPAC NameN-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
SMILESCc1c(C(=O)NCC2CCC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(F)F)cc5)cc4)CC3)cc12
InChIInChI=1S/C35H38F2N4O3/c1-23-30(33(42)38-20-24-4-3-5-24)14-15-32-31(23)22-41(39-32)21-25-16-18-40(19-17-25)34(43)26-6-10-28(11-7-26)44-29-12-8-27(9-13-29)35(2,36)37/h6-15,22,24-25H,3-5,16-21H2,1-2H3,(H,38,42)
InChIKeyUHXQAOPSERYGSI-UHFFFAOYSA-N
XLogP7.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide (CID 134188707) is N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide is Cc1c(C(=O)NCC2CCC2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(C)(F)F)cc5)cc4)CC3)cc12.
What is the InChIKey of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?
The InChIKey is UHXQAOPSERYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O3/c1-23-30(33(42)38-20-24-4-3-5-24)14-15-32-31(23)22-41(39-32)21-25-16-18-40(19-17-25)34(43)26-6-10-28(11-7-26)44-29-12-8-27(9-13-29)35(2,36)37/h6-15,22,24-25H,3-5,16-21H2,1-2H3,(H,38,42).
What are the key properties of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?
N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide is sourced from PubChem (CID 134188707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).