ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine

C32H39F3N6 — CID 144640697

About ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine

ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine (PubChem CID 144640697) has the molecular formula C32H39F3N6 and a molecular weight of 564.70 g/mol. Its IUPAC name is ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine
• PubChem CID: 144640697
• Molecular Formula: C32H39F3N6
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.32
• IUPAC Name: ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine
• SMILES: C=C(CNc1ccc(-c2cnc3[nH]ccc3c2)cc1)Nc1ccc(CN2CCN(CC)CC2)c(C(F)(F)F)c1.CC
• InChI: InChI=1S/C30H33F3N6.C2H6/c1-3-38-12-14-39(15-13-38)20-24-6-9-27(17-28(24)30(31,32)33)37-21(2)18-35-26-7-4-22(5-8-26)25-16-23-10-11-34-29(23)36-19-25;1-2/h4-11,16-17,19,35,37H,2-3,12-15,18,20H2,1H3,(H,34,36);1-2H3
• InChIKey: NDBFJAGBIVQUQQ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 59.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine?

The IUPAC name of ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine (CID 144640697) is ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine.

What is the SMILES notation for ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine?

The canonical SMILES for ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine is C=C(CNc1ccc(-c2cnc3[nH]ccc3c2)cc1)Nc1ccc(CN2CCN(CC)CC2)c(C(F)(F)F)c1.CC.

What is the InChIKey of ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine?

The InChIKey is NDBFJAGBIVQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6.C2H6/c1-3-38-12-14-39(15-13-38)20-24-6-9-27(17-28(24)30(31,32)33)37-21(2)18-35-26-7-4-22(5-8-26)25-16-23-10-11-34-29(23)36-19-25;1-2/h4-11,16-17,19,35,37H,2-3,12-15,18,20H2,1H3,(H,34,36);1-2H3.

What are the key properties of ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine?

ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine has a molecular weight of 564.70 g/mol, XLogP of 7.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 144640697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).