[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C32H35F3N6O — CID 118391439

IUPAC[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC(c3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4cn3)CC2)cn1
InChIInChI=1S/C32H35F3N6O/c1-22-2-3-24(18-36-22)21-39-10-8-25(9-11-39)28-16-26-17-29(38-30(26)19-37-28)31(42)41-14-12-40(13-15-41)20-23-4-6-27(7-5-23)32(33,34)35/h2-7,16-19,25,38H,8-15,20-21H2,1H3
InChIKeyJCQDDPAWWZDSAM-UHFFFAOYSA-N
MW576.67 g/mol
LogP5.62
Rot. Bonds6

About [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 118391439) has the molecular formula C32H35F3N6O and a molecular weight of 576.67 g/mol. Its IUPAC name is [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID118391439
Molecular FormulaC32H35F3N6O
Molecular Weight576.67 g/mol
Exact Mass576.28
IUPAC Name[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC(c3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4cn3)CC2)cn1
InChIInChI=1S/C32H35F3N6O/c1-22-2-3-24(18-36-22)21-39-10-8-25(9-11-39)28-16-26-17-29(38-30(26)19-37-28)31(42)41-14-12-40(13-15-41)20-23-4-6-27(7-5-23)32(33,34)35/h2-7,16-19,25,38H,8-15,20-21H2,1H3
InChIKeyJCQDDPAWWZDSAM-UHFFFAOYSA-N
XLogP5.62
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 118391439) is [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCC(c3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4cn3)CC2)cn1.
What is the InChIKey of [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is JCQDDPAWWZDSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O/c1-22-2-3-24(18-36-22)21-39-10-8-25(9-11-39)28-16-26-17-29(38-30(26)19-37-28)31(42)41-14-12-40(13-15-41)20-23-4-6-27(7-5-23)32(33,34)35/h2-7,16-19,25,38H,8-15,20-21H2,1H3.
What are the key properties of [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 576.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).