1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 118743287

IUPAC1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncc(-c2cc(C(=O)NCCO)n(CC3CC3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-21(2)17-19-8-14(9-20-17)13-7-15(16(24)18-5-6-23)22(11-13)10-12-3-4-12;3-2(4,5)1(6)7/h7-9,11-12,23H,3-6,10H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyROADSYGCLIBXTF-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.78
Rot. Bonds7

About 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743287) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743287
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncc(-c2cc(C(=O)NCCO)n(CC3CC3)c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-21(2)17-19-8-14(9-20-17)13-7-15(16(24)18-5-6-23)22(11-13)10-12-3-4-12;3-2(4,5)1(6)7/h7-9,11-12,23H,3-6,10H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyROADSYGCLIBXTF-UHFFFAOYSA-N
XLogP1.78
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118743287) is 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ncc(-c2cc(C(=O)NCCO)n(CC3CC3)c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ROADSYGCLIBXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-21(2)17-19-8-14(9-20-17)13-7-15(16(24)18-5-6-23)22(11-13)10-12-3-4-12;3-2(4,5)1(6)7/h7-9,11-12,23H,3-6,10H2,1-2H3,(H,18,24);(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-hydroxyethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).