(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C33H31F3N6O — CID 119098956

IUPAC(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C=CC5C)CC3)nc2)c1
InChIInChI=1S/C33H31F3N6O/c1-20-15-28(40-31(16-20)41-30-18-25(9-12-37-30)33(34,35)36)24-6-8-29(38-19-24)39-26-10-13-42(14-11-26)32(43)23-5-7-27-21(2)3-4-22(27)17-23/h3-9,12,15-19,21,26H,10-11,13-14H2,1-2H3,(H,38,39)(H,37,40,41)
InChIKeyNIJAQQIRMSIMDK-UHFFFAOYSA-N
MW584.65 g/mol
LogP7.46
Rot. Bonds6

About (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098956) has the molecular formula C33H31F3N6O and a molecular weight of 584.65 g/mol. Its IUPAC name is (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098956
Molecular FormulaC33H31F3N6O
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C=CC5C)CC3)nc2)c1
InChIInChI=1S/C33H31F3N6O/c1-20-15-28(40-31(16-20)41-30-18-25(9-12-37-30)33(34,35)36)24-6-8-29(38-19-24)39-26-10-13-42(14-11-26)32(43)23-5-7-27-21(2)3-4-22(27)17-23/h3-9,12,15-19,21,26H,10-11,13-14H2,1-2H3,(H,38,39)(H,37,40,41)
InChIKeyNIJAQQIRMSIMDK-UHFFFAOYSA-N
XLogP7.46
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098956) is (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccc5c(c4)C=CC5C)CC3)nc2)c1.
What is the InChIKey of (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is NIJAQQIRMSIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O/c1-20-15-28(40-31(16-20)41-30-18-25(9-12-37-30)33(34,35)36)24-6-8-29(38-19-24)39-26-10-13-42(14-11-26)32(43)23-5-7-27-21(2)3-4-22(27)17-23/h3-9,12,15-19,21,26H,10-11,13-14H2,1-2H3,(H,38,39)(H,37,40,41).
What are the key properties of (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 584.65 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1H-inden-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).