5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C19H20F3N5O — CID 155802804

IUPAC5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)C1NNC2CCC(c3cccnc3)CC21
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)13-5-7-24-16(9-13)25-18(28)17-14-8-11(3-4-15(14)26-27-17)12-2-1-6-23-10-12/h1-2,5-7,9-11,14-15,17,26-27H,3-4,8H2,(H,24,25,28)
InChIKeyDSIZCULRWLUJPL-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.86
Rot. Bonds3

About 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802804) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802804
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)C1NNC2CCC(c3cccnc3)CC21
InChIInChI=1S/C19H20F3N5O/c20-19(21,22)13-5-7-24-16(9-13)25-18(28)17-14-8-11(3-4-15(14)26-27-17)12-2-1-6-23-10-12/h1-2,5-7,9-11,14-15,17,26-27H,3-4,8H2,(H,24,25,28)
InChIKeyDSIZCULRWLUJPL-UHFFFAOYSA-N
XLogP2.86
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802804) is 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)C1NNC2CCC(c3cccnc3)CC21.
What is the InChIKey of 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is DSIZCULRWLUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-19(21,22)13-5-7-24-16(9-13)25-18(28)17-14-8-11(3-4-15(14)26-27-17)12-2-1-6-23-10-12/h1-2,5-7,9-11,14-15,17,26-27H,3-4,8H2,(H,24,25,28).
What are the key properties of 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).