N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide

C34H30ClF3N6O2 — CID 169174356

IUPACN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N6O2/c1-2-43-9-11-44(12-10-43)21-24-7-8-29(17-31(24)34(36,37)38)41-32(45)25-14-28(35)16-30(15-25)42-33(46)27-13-26(19-40-20-27)23-5-3-22(18-39)4-6-23/h3-8,13-17,19-20H,2,9-12,21H2,1H3,(H,41,45)(H,42,46)
InChIKeyPDWDPZCXOOXOKF-UHFFFAOYSA-N
MW647.10 g/mol
LogP6.93
Rot. Bonds8

About N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide

N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide (PubChem CID 169174356) has the molecular formula C34H30ClF3N6O2 and a molecular weight of 647.10 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide
PubChem CID169174356
Molecular FormulaC34H30ClF3N6O2
Molecular Weight647.10 g/mol
Exact Mass646.21
IUPAC NameN-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30ClF3N6O2/c1-2-43-9-11-44(12-10-43)21-24-7-8-29(17-31(24)34(36,37)38)41-32(45)25-14-28(35)16-30(15-25)42-33(46)27-13-26(19-40-20-27)23-5-3-22(18-39)4-6-23/h3-8,13-17,19-20H,2,9-12,21H2,1H3,(H,41,45)(H,42,46)
InChIKeyPDWDPZCXOOXOKF-UHFFFAOYSA-N
XLogP6.93
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.10
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide (CID 169174356) is N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
The InChIKey is PDWDPZCXOOXOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N6O2/c1-2-43-9-11-44(12-10-43)21-24-7-8-29(17-31(24)34(36,37)38)41-32(45)25-14-28(35)16-30(15-25)42-33(46)27-13-26(19-40-20-27)23-5-3-22(18-39)4-6-23/h3-8,13-17,19-20H,2,9-12,21H2,1H3,(H,41,45)(H,42,46).
What are the key properties of N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide?
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide has a molecular weight of 647.10 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 169174356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).