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

C32H30F3N7O — CID 119098931

IUPAC(3-methyl-1H-indol-2-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)c4[nH]c5ccccc5c4C)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7O/c1-19-15-26(39-29(16-19)41-28-17-22(9-12-36-28)32(33,34)35)21-7-8-27(37-18-21)38-23-10-13-42(14-11-23)31(43)30-20(2)24-5-3-4-6-25(24)40-30/h3-9,12,15-18,23,40H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,41)
InChIKeyDKHOAIXZDZRFLW-UHFFFAOYSA-N
MW585.63 g/mol
LogP7.12
Rot. Bonds6

About (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

(3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098931) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098931
Molecular FormulaC32H30F3N7O
Molecular Weight585.63 g/mol
Exact Mass585.25
IUPAC Name(3-methyl-1H-indol-2-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)c4[nH]c5ccccc5c4C)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7O/c1-19-15-26(39-29(16-19)41-28-17-22(9-12-36-28)32(33,34)35)21-7-8-27(37-18-21)38-23-10-13-42(14-11-23)31(43)30-20(2)24-5-3-4-6-25(24)40-30/h3-9,12,15-18,23,40H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,41)
InChIKeyDKHOAIXZDZRFLW-UHFFFAOYSA-N
XLogP7.12
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098931) is (3-methyl-1H-indol-2-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 (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-1H-indol-2-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)c4[nH]c5ccccc5c4C)CC3)nc2)c1.
What is the InChIKey of (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is DKHOAIXZDZRFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-19-15-26(39-29(16-19)41-28-17-22(9-12-36-28)32(33,34)35)21-7-8-27(37-18-21)38-23-10-13-42(14-11-23)31(43)30-20(2)24-5-3-4-6-25(24)40-30/h3-9,12,15-18,23,40H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,41).
What are the key properties of (3-methyl-1H-indol-2-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(3-methyl-1H-indol-2-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 585.63 g/mol, XLogP of 7.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1H-indol-2-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 119098931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).