2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

C23H18ClF3N4O4 — CID 44600636

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cncc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C23H18ClF3N4O4/c24-12-4-5-16(18(6-12)23(25,26)27)21-30-19-9-28-8-17(20(19)31-21)22(34)29-13-2-1-3-15(7-13)35-11-14(33)10-32/h1-9,14,32-33H,10-11H2,(H,29,34)(H,30,31)/t14-/m0/s1
InChIKeyFFZVHSYYFFFOLN-AWEZNQCLSA-N
MW506.87 g/mol
LogP4.28
Rot. Bonds7

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 44600636) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
PubChem CID44600636
Molecular FormulaC23H18ClF3N4O4
Molecular Weight506.87 g/mol
Exact Mass506.10
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cncc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C23H18ClF3N4O4/c24-12-4-5-16(18(6-12)23(25,26)27)21-30-19-9-28-8-17(20(19)31-21)22(34)29-13-2-1-3-15(7-13)35-11-14(33)10-32/h1-9,14,32-33H,10-11H2,(H,29,34)(H,30,31)/t14-/m0/s1
InChIKeyFFZVHSYYFFFOLN-AWEZNQCLSA-N
XLogP4.28
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (CID 44600636) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is O=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cncc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The InChIKey is FFZVHSYYFFFOLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c24-12-4-5-16(18(6-12)23(25,26)27)21-30-19-9-28-8-17(20(19)31-21)22(34)29-13-2-1-3-15(7-13)35-11-14(33)10-32/h1-9,14,32-33H,10-11H2,(H,29,34)(H,30,31)/t14-/m0/s1.
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 44600636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).