(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

C16H14F3N5O — CID 124594422

IUPAC(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)13-9-7-8(5-6-10(9)23-24-13)14(25)22-15-20-11-3-1-2-4-12(11)21-15/h1-4,8H,5-7H2,(H,23,24)(H2,20,21,22,25)/t8-/m0/s1
InChIKeyUSFALWZGWRTWOI-QMMMGPOBSA-N
MW349.32 g/mol
LogP3.05
Rot. Bonds2

About (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 124594422) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID124594422
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)13-9-7-8(5-6-10(9)23-24-13)14(25)22-15-20-11-3-1-2-4-12(11)21-15/h1-4,8H,5-7H2,(H,23,24)(H2,20,21,22,25)/t8-/m0/s1
InChIKeyUSFALWZGWRTWOI-QMMMGPOBSA-N
XLogP3.05
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (CID 124594422) is (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is USFALWZGWRTWOI-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14F3N5O/c17-16(18,19)13-9-7-8(5-6-10(9)23-24-13)14(25)22-15-20-11-3-1-2-4-12(11)21-15/h1-4,8H,5-7H2,(H,23,24)(H2,20,21,22,25)/t8-/m0/s1.
What are the key properties of (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
(5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 349.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1H-benzimidazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 124594422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).