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

C33H32F3N7O — CID 119099028

IUPAC(2,3-dimethyl-1H-indol-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)c4ccc5[nH]c(C)c(C)c5c4)CC3)nc2)c1
InChIInChI=1S/C33H32F3N7O/c1-19-14-28(41-31(15-19)42-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)40-25-9-12-43(13-10-25)32(44)22-4-6-27-26(16-22)20(2)21(3)39-27/h4-8,11,14-18,25,39H,9-10,12-13H2,1-3H3,(H,38,40)(H,37,41,42)
InChIKeyIOQIUJMGHZLQQC-UHFFFAOYSA-N
MW599.66 g/mol
LogP7.42
Rot. Bonds6

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

(2,3-dimethyl-1H-indol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119099028) has the molecular formula C33H32F3N7O and a molecular weight of 599.66 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-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(2,3-dimethyl-1H-indol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119099028
Molecular FormulaC33H32F3N7O
Molecular Weight599.66 g/mol
Exact Mass599.26
IUPAC Name(2,3-dimethyl-1H-indol-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)c4ccc5[nH]c(C)c(C)c5c4)CC3)nc2)c1
InChIInChI=1S/C33H32F3N7O/c1-19-14-28(41-31(15-19)42-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)40-25-9-12-43(13-10-25)32(44)22-4-6-27-26(16-22)20(2)21(3)39-27/h4-8,11,14-18,25,39H,9-10,12-13H2,1-3H3,(H,38,40)(H,37,41,42)
InChIKeyIOQIUJMGHZLQQC-UHFFFAOYSA-N
XLogP7.42
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 57.42
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 (2,3-dimethyl-1H-indol-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 (2,3-dimethyl-1H-indol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119099028) is (2,3-dimethyl-1H-indol-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 (2,3-dimethyl-1H-indol-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 (2,3-dimethyl-1H-indol-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)c4ccc5[nH]c(C)c(C)c5c4)CC3)nc2)c1.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is IOQIUJMGHZLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O/c1-19-14-28(41-31(15-19)42-30-17-24(8-11-37-30)33(34,35)36)23-5-7-29(38-18-23)40-25-9-12-43(13-10-25)32(44)22-4-6-27-26(16-22)20(2)21(3)39-27/h4-8,11,14-18,25,39H,9-10,12-13H2,1-3H3,(H,38,40)(H,37,41,42).
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(2,3-dimethyl-1H-indol-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 599.66 g/mol, XLogP of 7.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-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 119099028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).