2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide

C18H11ClF3N5O — CID 73056222

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ncnc3[nH]ccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-2-1-8(18(20,21)22)5-10(12)14-11(16(23)28)6-13(27-14)15-9-3-4-24-17(9)26-7-25-15/h1-7,27H,(H2,23,28)(H,24,25,26)
InChIKeyWBDBHDDZPYVBEA-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.39
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide

2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 73056222) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
PubChem CID73056222
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ncnc3[nH]ccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-2-1-8(18(20,21)22)5-10(12)14-11(16(23)28)6-13(27-14)15-9-3-4-24-17(9)26-7-25-15/h1-7,27H,(H2,23,28)(H,24,25,26)
InChIKeyWBDBHDDZPYVBEA-UHFFFAOYSA-N
XLogP4.39
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-Aminopyrimidin-4-Yl)-2-(5-Chloro-2-Methylphenyl)-1h-Pyrrole-3-Carboxamide
CID 57659335
5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide
CID 66570958
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73057443
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
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4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 132451818
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CID 10178250
2-(6-chloro-5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 24180462
5-(2-aminopyrimidin-4-yl)-2-(2-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801
5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809803

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (CID 73056222) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2ncnc3[nH]ccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is WBDBHDDZPYVBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-12-2-1-8(18(20,21)22)5-10(12)14-11(16(23)28)6-13(27-14)15-9-3-4-24-17(9)26-7-25-15/h1-7,27H,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 405.77 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 73056222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).