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

C18H9ClF3N5 — CID 73055647

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H9ClF3N5/c19-14-2-1-11(18(20,21)22)6-15(14)27-8-10(5-12(27)7-23)16-13-3-4-24-17(13)26-9-25-16/h1-6,8-9H,(H,24,25,26)
InChIKeyZNWHLGJQPUMRIN-UHFFFAOYSA-N
MW387.75 g/mol
LogP4.96
Rot. Bonds2

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (PubChem CID 73055647) has the molecular formula C18H9ClF3N5 and a molecular weight of 387.75 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
PubChem CID73055647
Molecular FormulaC18H9ClF3N5
Molecular Weight387.75 g/mol
Exact Mass387.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H9ClF3N5/c19-14-2-1-11(18(20,21)22)6-15(14)27-8-10(5-12(27)7-23)16-13-3-4-24-17(13)26-9-25-16/h1-6,8-9H,(H,24,25,26)
InChIKeyZNWHLGJQPUMRIN-UHFFFAOYSA-N
XLogP4.96
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-purin-6-yl)pyrrole-2-carbonitrile
CID 90034315
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile
CID 90034361
1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 118129205
1-(5-chloro-2-methylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
CID 118129291
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 73056222
1-(5-chloro-2-ethylphenyl)-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
CID 118129263
4-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 147607020
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294
4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
CID 50997607
2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
CID 145324867
N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 118139095
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 67391752

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile (CID 73055647) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is N#Cc1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
The InChIKey is ZNWHLGJQPUMRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N5/c19-14-2-1-11(18(20,21)22)6-15(14)27-8-10(5-12(27)7-23)16-13-3-4-24-17(13)26-9-25-16/h1-6,8-9H,(H,24,25,26).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile has a molecular weight of 387.75 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 73055647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).