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

C32H30F3N7O — CID 119099024

IUPAC(1-methylindol-3-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)c4cn(C)c5ccccc45)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7O/c1-20-15-26(39-30(16-20)40-29-17-22(9-12-36-29)32(33,34)35)21-7-8-28(37-18-21)38-23-10-13-42(14-11-23)31(43)25-19-41(2)27-6-4-3-5-24(25)27/h3-9,12,15-19,23H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyVYMYLFHPNANIGK-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.82
Rot. Bonds6

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

(1-methylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119099024) has the molecular formula C32H30F3N7O and a molecular weight of 585.63 g/mol. Its IUPAC name is (1-methylindol-3-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-methylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119099024
Molecular FormulaC32H30F3N7O
Molecular Weight585.63 g/mol
Exact Mass585.25
IUPAC Name(1-methylindol-3-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)c4cn(C)c5ccccc45)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7O/c1-20-15-26(39-30(16-20)40-29-17-22(9-12-36-29)32(33,34)35)21-7-8-28(37-18-21)38-23-10-13-42(14-11-23)31(43)25-19-41(2)27-6-4-3-5-24(25)27/h3-9,12,15-19,23H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyVYMYLFHPNANIGK-UHFFFAOYSA-N
XLogP6.82
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-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-methylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119099024) is (1-methylindol-3-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-methylindol-3-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-methylindol-3-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)c4cn(C)c5ccccc45)CC3)nc2)c1.
What is the InChIKey of (1-methylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is VYMYLFHPNANIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-20-15-26(39-30(16-20)40-29-17-22(9-12-36-29)32(33,34)35)21-7-8-28(37-18-21)38-23-10-13-42(14-11-23)31(43)25-19-41(2)27-6-4-3-5-24(25)27/h3-9,12,15-19,23H,10-11,13-14H2,1-2H3,(H,37,38)(H,36,39,40).
What are the key properties of (1-methylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(1-methylindol-3-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 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-3-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 119099024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).