5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

C18H16F3N5O — CID 73056514

IUPAC5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2cc(N)ncn2)cc1C(N)=O
InChIInChI=1S/C18H16F3N5O/c1-2-9-3-4-10(18(19,20)21)5-11(9)16-12(17(23)27)6-14(26-16)13-7-15(22)25-8-24-13/h3-8,26H,2H2,1H3,(H2,23,27)(H2,22,24,25)
InChIKeyLWBXZXZAHVCFLN-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.40
Rot. Bonds4

About 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 73056514) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID73056514
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2cc(N)ncn2)cc1C(N)=O
InChIInChI=1S/C18H16F3N5O/c1-2-9-3-4-10(18(19,20)21)5-11(9)16-12(17(23)27)6-14(26-16)13-7-15(22)25-8-24-13/h3-8,26H,2H2,1H3,(H2,23,27)(H2,22,24,25)
InChIKeyLWBXZXZAHVCFLN-UHFFFAOYSA-N
XLogP3.40
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11357740
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-[2-(propylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11425728
2-(2-aminopyrimidin-4-yl)-7-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23582519
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809764
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
Pyrrolo-pyrimidone, 11
CID 135524107

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 73056514) is 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is CCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2cc(N)ncn2)cc1C(N)=O.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is LWBXZXZAHVCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-2-9-3-4-10(18(19,20)21)5-11(9)16-12(17(23)27)6-14(26-16)13-7-15(22)25-8-24-13/h3-8,26H,2H2,1H3,(H2,23,27)(H2,22,24,25).
What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 73056514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).