N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine

C33H32ClF3N6O — CID 129201412

IUPACN-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine
SMILESFC(F)(F)Oc1ccc(-c2cn(CCNc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)nc1
InChIInChI=1S/C33H32ClF3N6O/c34-29-6-2-1-5-25(29)22-42-17-15-41(16-18-42)21-24-8-11-31-27(19-24)28(30-10-9-26(20-40-30)44-33(35,36)37)23-43(31)14-13-39-32-7-3-4-12-38-32/h1-12,19-20,23H,13-18,21-22H2,(H,38,39)
InChIKeyLDAMPEQPDRCTQK-UHFFFAOYSA-N
MW621.11 g/mol
LogP7.08
Rot. Bonds10

About N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine

N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine (PubChem CID 129201412) has the molecular formula C33H32ClF3N6O and a molecular weight of 621.11 g/mol. Its IUPAC name is N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine
PubChem CID129201412
Molecular FormulaC33H32ClF3N6O
Molecular Weight621.11 g/mol
Exact Mass620.23
IUPAC NameN-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine
SMILESFC(F)(F)Oc1ccc(-c2cn(CCNc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)nc1
InChIInChI=1S/C33H32ClF3N6O/c34-29-6-2-1-5-25(29)22-42-17-15-41(16-18-42)21-24-8-11-31-27(19-24)28(30-10-9-26(20-40-30)44-33(35,36)37)23-43(31)14-13-39-32-7-3-4-12-38-32/h1-12,19-20,23H,13-18,21-22H2,(H,38,39)
InChIKeyLDAMPEQPDRCTQK-UHFFFAOYSA-N
XLogP7.08
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine?
The IUPAC name of N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine (CID 129201412) is N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine?
The canonical SMILES for N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine is FC(F)(F)Oc1ccc(-c2cn(CCNc3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)nc1.
What is the InChIKey of N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine?
The InChIKey is LDAMPEQPDRCTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O/c34-29-6-2-1-5-25(29)22-42-17-15-41(16-18-42)21-24-8-11-31-27(19-24)28(30-10-9-26(20-40-30)44-33(35,36)37)23-43(31)14-13-39-32-7-3-4-12-38-32/h1-12,19-20,23H,13-18,21-22H2,(H,38,39).
What are the key properties of N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine?
N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine has a molecular weight of 621.11 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]indol-1-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 129201412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).