2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

C29H26ClF3N4O3 — CID 168967998

IUPAC2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C4CCCC4)ccc3Cl)cccc21
InChIInChI=1S/C29H26ClF3N4O3/c1-17-13-20(40-29(31,32)33)10-12-25(17)37-26-8-4-7-24(22(26)16-35-37)36-28(39)21-14-18(9-11-23(21)30)15-34-27(38)19-5-2-3-6-19/h4,7-14,16,19H,2-3,5-6,15H2,1H3,(H,34,38)(H,36,39)
InChIKeyTYLHYJMTZCJHSW-UHFFFAOYSA-N
MW571.00 g/mol
LogP6.94
Rot. Bonds7

About 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide

2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (PubChem CID 168967998) has the molecular formula C29H26ClF3N4O3 and a molecular weight of 571.00 g/mol. Its IUPAC name is 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
PubChem CID168967998
Molecular FormulaC29H26ClF3N4O3
Molecular Weight571.00 g/mol
Exact Mass570.16
IUPAC Name2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
SMILESCc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C4CCCC4)ccc3Cl)cccc21
InChIInChI=1S/C29H26ClF3N4O3/c1-17-13-20(40-29(31,32)33)10-12-25(17)37-26-8-4-7-24(22(26)16-35-37)36-28(39)21-14-18(9-11-23(21)30)15-34-27(38)19-5-2-3-6-19/h4,7-14,16,19H,2-3,5-6,15H2,1H3,(H,34,38)(H,36,39)
InChIKeyTYLHYJMTZCJHSW-UHFFFAOYSA-N
XLogP6.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-3-[chloro-(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968204
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968091
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide (CID 168967998) is 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is Cc1cc(OC(F)(F)F)ccc1-n1ncc2c(NC(=O)c3cc(CNC(=O)C4CCCC4)ccc3Cl)cccc21.
What is the InChIKey of 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
The InChIKey is TYLHYJMTZCJHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O3/c1-17-13-20(40-29(31,32)33)10-12-25(17)37-26-8-4-7-24(22(26)16-35-37)36-28(39)21-14-18(9-11-23(21)30)15-34-27(38)19-5-2-3-6-19/h4,7-14,16,19H,2-3,5-6,15H2,1H3,(H,34,38)(H,36,39).
What are the key properties of 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide?
2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide has a molecular weight of 571.00 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(cyclopentanecarbonylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168967998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).