[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

C33H31ClF3N5O — CID 156555988

IUPAC[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H31ClF3N5O/c1-41-14-16-42(17-15-41)21-26-10-13-29(19-30(26)33(35,36)37)40-32(43)24-5-2-22(3-6-24)4-7-25-18-27(20-39-31(25)38)23-8-11-28(34)12-9-23/h2-3,5-6,8-13,18-20,32,40,43H,14-17,21H2,1H3,(H2,38,39)
InChIKeyNOVOXZLGJIZUIL-UHFFFAOYSA-N
MW606.09 g/mol
LogP6.25
Rot. Bonds6

About [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (PubChem CID 156555988) has the molecular formula C33H31ClF3N5O and a molecular weight of 606.09 g/mol. Its IUPAC name is [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.

Molecular Properties

Compound Name[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
PubChem CID156555988
Molecular FormulaC33H31ClF3N5O
Molecular Weight606.09 g/mol
Exact Mass605.22
IUPAC Name[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H31ClF3N5O/c1-41-14-16-42(17-15-41)21-26-10-13-29(19-30(26)33(35,36)37)40-32(43)24-5-2-22(3-6-24)4-7-25-18-27(20-39-31(25)38)23-8-11-28(34)12-9-23/h2-3,5-6,8-13,18-20,32,40,43H,14-17,21H2,1H3,(H2,38,39)
InChIKeyNOVOXZLGJIZUIL-UHFFFAOYSA-N
XLogP6.25
TPSA77.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The IUPAC name of [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (CID 156555988) is [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.
What is the SMILES notation for [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The canonical SMILES for [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is CN1CCN(Cc2ccc(NC(O)c3ccc(C#Cc4cc(-c5ccc(Cl)cc5)cnc4N)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The InChIKey is NOVOXZLGJIZUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O/c1-41-14-16-42(17-15-41)21-26-10-13-29(19-30(26)33(35,36)37)40-32(43)24-5-2-22(3-6-24)4-7-25-18-27(20-39-31(25)38)23-8-11-28(34)12-9-23/h2-3,5-6,8-13,18-20,32,40,43H,14-17,21H2,1H3,(H2,38,39).
What are the key properties of [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
[4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol has a molecular weight of 606.09 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 156555988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).