N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide

C31H29F4N5O2S — CID 169174341

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)ccc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F4N5O2S/c1-2-39-9-11-40(12-10-39)19-20-5-6-24(16-26(20)31(33,34)35)38-30(42)25-15-23(7-8-27(25)32)37-29(41)22-14-21(17-36-18-22)28-4-3-13-43-28/h3-8,13-18H,2,9-12,19H2,1H3,(H,37,41)(H,38,42)
InChIKeyDZUIFMIXHDTKCX-UHFFFAOYSA-N
MW611.67 g/mol
LogP6.61
Rot. Bonds8

About N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 169174341) has the molecular formula C31H29F4N5O2S and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID169174341
Molecular FormulaC31H29F4N5O2S
Molecular Weight611.67 g/mol
Exact Mass611.20
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)ccc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F4N5O2S/c1-2-39-9-11-40(12-10-39)19-20-5-6-24(16-26(20)31(33,34)35)38-30(42)25-15-23(7-8-27(25)32)37-29(41)22-14-21(17-36-18-22)28-4-3-13-43-28/h3-8,13-18H,2,9-12,19H2,1H3,(H,37,41)(H,38,42)
InChIKeyDZUIFMIXHDTKCX-UHFFFAOYSA-N
XLogP6.61
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide (CID 169174341) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)ccc3F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is DZUIFMIXHDTKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O2S/c1-2-39-9-11-40(12-10-39)19-20-5-6-24(16-26(20)31(33,34)35)38-30(42)25-15-23(7-8-27(25)32)37-29(41)22-14-21(17-36-18-22)28-4-3-13-43-28/h3-8,13-18H,2,9-12,19H2,1H3,(H,37,41)(H,38,42).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 169174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).