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

C20H16F3N5O — CID 118129205

IUPAC1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C20H16F3N5O/c1-2-11-3-4-13(20(21,22)23)8-15(11)28-9-12(7-16(28)18(24)29)17-14-5-6-25-19(14)27-10-26-17/h3-10H,2H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyCWCXAVDCSMJKIP-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.10
Rot. Bonds4

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

1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (PubChem CID 118129205) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
PubChem CID118129205
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIInChI=1S/C20H16F3N5O/c1-2-11-3-4-13(20(21,22)23)8-15(11)28-9-12(7-16(28)18(24)29)17-14-5-6-25-19(14)27-10-26-17/h3-10H,2H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyCWCXAVDCSMJKIP-UHFFFAOYSA-N
XLogP4.10
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 73055649
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carbonitrile
CID 73055647
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 118139095
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 73056222
2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
CID 118129392
4-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 147607020
2-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 167773837
5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 118139094
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
5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 73056514
4-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 87618635

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide (CID 118129205) is 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is CCc1ccc(C(F)(F)F)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O.
What is the InChIKey of 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
The InChIKey is CWCXAVDCSMJKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-2-11-3-4-13(20(21,22)23)8-15(11)28-9-12(7-16(28)18(24)29)17-14-5-6-25-19(14)27-10-26-17/h3-10H,2H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide?
1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-(trifluoromethyl)phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 118129205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).