N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C28H26F3N5O4 — CID 166041322

IUPACN-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILES[2H]COc1ncc(-c2ccc3c(C(=O)NCC4CC4)n[nH]c3c2)cc1C(=O)NC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O4/c1-15(17-4-3-5-20(10-17)40-28(29,30)31)34-25(37)22-11-19(14-33-27(22)39-2)18-8-9-21-23(12-18)35-36-24(21)26(38)32-13-16-6-7-16/h3-5,8-12,14-16H,6-7,13H2,1-2H3,(H,32,38)(H,34,37)(H,35,36)/i2D
InChIKeyZKTVWJRNWDWTPI-VMNATFBRSA-N
MW554.55 g/mol
LogP5.16
Rot. Bonds10

About N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 166041322) has the molecular formula C28H26F3N5O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID166041322
Molecular FormulaC28H26F3N5O4
Molecular Weight554.55 g/mol
Exact Mass554.20
IUPAC NameN-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILES[2H]COc1ncc(-c2ccc3c(C(=O)NCC4CC4)n[nH]c3c2)cc1C(=O)NC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F3N5O4/c1-15(17-4-3-5-20(10-17)40-28(29,30)31)34-25(37)22-11-19(14-33-27(22)39-2)18-8-9-21-23(12-18)35-36-24(21)26(38)32-13-16-6-7-16/h3-5,8-12,14-16H,6-7,13H2,1-2H3,(H,32,38)(H,34,37)(H,35,36)/i2D
InChIKeyZKTVWJRNWDWTPI-VMNATFBRSA-N
XLogP5.16
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 166041322) is N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is [2H]COc1ncc(-c2ccc3c(C(=O)NCC4CC4)n[nH]c3c2)cc1C(=O)NC(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is ZKTVWJRNWDWTPI-VMNATFBRSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-15(17-4-3-5-20(10-17)40-28(29,30)31)34-25(37)22-11-19(14-33-27(22)39-2)18-8-9-21-23(12-18)35-36-24(21)26(38)32-13-16-6-7-16/h3-5,8-12,14-16H,6-7,13H2,1-2H3,(H,32,38)(H,34,37)(H,35,36)/i2D.
What are the key properties of N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 166041322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).