1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide

C18H12Cl2F3N3O2 — CID 69083986

IUPAC1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3N3O2/c19-12-8-14(20)16(24-10-12)26-7-1-2-15(26)17(27)25-9-11-3-5-13(6-4-11)28-18(21,22)23/h1-8,10H,9H2,(H,25,27)
InChIKeyBGUBFYJCBCMHSH-UHFFFAOYSA-N
MW430.21 g/mol
LogP5.01
Rot. Bonds5

About 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide

1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 69083986) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
PubChem CID69083986
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3N3O2/c19-12-8-14(20)16(24-10-12)26-7-1-2-15(26)17(27)25-9-11-3-5-13(6-4-11)28-18(21,22)23/h1-8,10H,9H2,(H,25,27)
InChIKeyBGUBFYJCBCMHSH-UHFFFAOYSA-N
XLogP5.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dichloro-4-(4-fluoro-3-(4-(3-methoxypyridin-2-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229888
6-chloro-2-ethyl-N-[[4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53466897
7-chloro-2-ethyl-N-[[4-[[4-(trifluoromethoxy)phenyl]methylamino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53467345
6-chloro-2-ethyl-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235028
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807841
N-[3-chloro-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176947
6-chloro-N,N-dimethyl-3-({[3-(trifluoromethoxy)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 16190026
(S)-6-(((2-oxopyrrolidin-3-yl)amino)methyl)-2-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)pyrimidine-4-carboxamide
CID 118166500
US20230348426, Example 222
CID 169319123
US20230348426, Example 344
CID 169319488
US20230348426, Example 453
CID 169319531

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide (CID 69083986) is 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(Cl)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is BGUBFYJCBCMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c19-12-8-14(20)16(24-10-12)26-7-1-2-15(26)17(27)25-9-11-3-5-13(6-4-11)28-18(21,22)23/h1-8,10H,9H2,(H,25,27).
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide?
1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 430.21 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 69083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).