N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H22F3N5O5 — CID 118745400

IUPACN-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3.C2HF3O2/c1-20-11-12(8-14(20)15(23)17-2-5-22)13-9-18-16(19-10-13)21-3-6-24-7-4-21;3-2(4,5)1(6)7/h8-11,22H,2-7H2,1H3,(H,17,23);(H,6,7)
InChIKeyIMNJIBBAIWAZOC-UHFFFAOYSA-N
MW445.40 g/mol
LogP0.67
Rot. Bonds5

About N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745400) has the molecular formula C18H22F3N5O5 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745400
Molecular FormulaC18H22F3N5O5
Molecular Weight445.40 g/mol
Exact Mass445.16
IUPAC NameN-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3.C2HF3O2/c1-20-11-12(8-14(20)15(23)17-2-5-22)13-9-18-16(19-10-13)21-3-6-24-7-4-21;3-2(4,5)1(6)7/h8-11,22H,2-7H2,1H3,(H,17,23);(H,6,7)
InChIKeyIMNJIBBAIWAZOC-UHFFFAOYSA-N
XLogP0.67
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118745400) is N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCO.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IMNJIBBAIWAZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3.C2HF3O2/c1-20-11-12(8-14(20)15(23)17-2-5-22)13-9-18-16(19-10-13)21-3-6-24-7-4-21;3-2(4,5)1(6)7/h8-11,22H,2-7H2,1H3,(H,17,23);(H,6,7).
What are the key properties of N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).