cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate

C23H17ClF3N7O4 — CID 68901831

IUPACcyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate
SMILESNC(=O)n1ncc2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ncccc3Cl)c(C(=O)OCC3CC3)c21
InChIInChI=1S/C23H17ClF3N7O4/c24-13-2-1-7-29-19(13)33-15(8-16(32-33)23(25,26)27)20(35)31-14-6-5-12-9-30-34(22(28)37)18(12)17(14)21(36)38-10-11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H2,28,37)(H,31,35)
InChIKeyAXNYYKHSSBMFGD-UHFFFAOYSA-N
MW547.88 g/mol
LogP4.04
Rot. Bonds6

About cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate

cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate (PubChem CID 68901831) has the molecular formula C23H17ClF3N7O4 and a molecular weight of 547.88 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate
PubChem CID68901831
Molecular FormulaC23H17ClF3N7O4
Molecular Weight547.88 g/mol
Exact Mass547.10
IUPAC Namecyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate
SMILESNC(=O)n1ncc2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ncccc3Cl)c(C(=O)OCC3CC3)c21
InChIInChI=1S/C23H17ClF3N7O4/c24-13-2-1-7-29-19(13)33-15(8-16(32-33)23(25,26)27)20(35)31-14-6-5-12-9-30-34(22(28)37)18(12)17(14)21(36)38-10-11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H2,28,37)(H,31,35)
InChIKeyAXNYYKHSSBMFGD-UHFFFAOYSA-N
XLogP4.04
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.88
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate (CID 68901831) is cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate is NC(=O)n1ncc2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ncccc3Cl)c(C(=O)OCC3CC3)c21.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate?
The InChIKey is AXNYYKHSSBMFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O4/c24-13-2-1-7-29-19(13)33-15(8-16(32-33)23(25,26)27)20(35)31-14-6-5-12-9-30-34(22(28)37)18(12)17(14)21(36)38-10-11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H2,28,37)(H,31,35).
What are the key properties of cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate?
cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate has a molecular weight of 547.88 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-6-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]indazole-7-carboxylate is sourced from PubChem (CID 68901831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).