6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine

C22H21F3N4 — CID 71096035

IUPAC6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESCc1nc(NCC2C=CC(C(F)(F)F)=CC2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C22H21F3N4/c1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h2-4,6-10,13,15H,5,11-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyDWVJRVQSJNVBSN-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.33
Rot. Bonds5

About 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine

6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (PubChem CID 71096035) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
PubChem CID71096035
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESCc1nc(NCC2C=CC(C(F)(F)F)=CC2)ccc1Cc1c[nH]c2ncccc12
InChIInChI=1S/C22H21F3N4/c1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h2-4,6-10,13,15H,5,11-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyDWVJRVQSJNVBSN-UHFFFAOYSA-N
XLogP5.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (CID 71096035) is 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is Cc1nc(NCC2C=CC(C(F)(F)F)=CC2)ccc1Cc1c[nH]c2ncccc12.
What is the InChIKey of 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The InChIKey is DWVJRVQSJNVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4/c1-14-16(11-17-13-28-21-19(17)3-2-10-26-21)6-9-20(29-14)27-12-15-4-7-18(8-5-15)22(23,24)25/h2-4,6-10,13,15H,5,11-12H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine has a molecular weight of 398.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 71096035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).