[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid

C20H18F3N7O2 — CID 67533512

IUPAC[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)18-6-1-12(9-24-18)7-14(26-19(31)32)2-3-15-11-30(29-27-15)16-4-5-17-13(8-16)10-25-28-17/h1,4-6,8-11,14,26H,2-3,7H2,(H,25,28)(H,31,32)
InChIKeyMRNNSPYUGSBHBH-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.37
Rot. Bonds7

About [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid

[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid (PubChem CID 67533512) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
PubChem CID67533512
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H18F3N7O2/c21-20(22,23)18-6-1-12(9-24-18)7-14(26-19(31)32)2-3-15-11-30(29-27-15)16-4-5-17-13(8-16)10-25-28-17/h1,4-6,8-11,14,26H,2-3,7H2,(H,25,28)(H,31,32)
InChIKeyMRNNSPYUGSBHBH-UHFFFAOYSA-N
XLogP3.37
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The IUPAC name of [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid (CID 67533512) is [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid is O=C(O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The InChIKey is MRNNSPYUGSBHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c21-20(22,23)18-6-1-12(9-24-18)7-14(26-19(31)32)2-3-15-11-30(29-27-15)16-4-5-17-13(8-16)10-25-28-17/h1,4-6,8-11,14,26H,2-3,7H2,(H,25,28)(H,31,32).
What are the key properties of [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid has a molecular weight of 445.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).