2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

C31H37F3N8O — CID 119098928

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CC4CCC5CNNC5C4)CC3)nc2)c1
InChIInChI=1S/C31H37F3N8O/c1-19-12-25(39-29(13-19)40-28-16-23(6-9-35-28)31(32,33)34)21-4-5-27(36-17-21)38-24-7-10-42(11-8-24)30(43)15-20-2-3-22-18-37-41-26(22)14-20/h4-6,9,12-13,16-17,20,22,24,26,37,41H,2-3,7-8,10-11,14-15,18H2,1H3,(H,36,38)(H,35,39,40)
InChIKeyYFHXZANIUUYDHW-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.30
Rot. Bonds7

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119098928) has the molecular formula C31H37F3N8O and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119098928
Molecular FormulaC31H37F3N8O
Molecular Weight594.69 g/mol
Exact Mass594.30
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CC4CCC5CNNC5C4)CC3)nc2)c1
InChIInChI=1S/C31H37F3N8O/c1-19-12-25(39-29(13-19)40-28-16-23(6-9-35-28)31(32,33)34)21-4-5-27(36-17-21)38-24-7-10-42(11-8-24)30(43)15-20-2-3-22-18-37-41-26(22)14-20/h4-6,9,12-13,16-17,20,22,24,26,37,41H,2-3,7-8,10-11,14-15,18H2,1H3,(H,36,38)(H,35,39,40)
InChIKeyYFHXZANIUUYDHW-UHFFFAOYSA-N
XLogP5.30
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119098928) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CC4CCC5CNNC5C4)CC3)nc2)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is YFHXZANIUUYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O/c1-19-12-25(39-29(13-19)40-28-16-23(6-9-35-28)31(32,33)34)21-4-5-27(36-17-21)38-24-7-10-42(11-8-24)30(43)15-20-2-3-22-18-37-41-26(22)14-20/h4-6,9,12-13,16-17,20,22,24,26,37,41H,2-3,7-8,10-11,14-15,18H2,1H3,(H,36,38)(H,35,39,40).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 594.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 119098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).