1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H25F4N5O4 — CID 155849387

IUPAC1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O2.C2HF3O2/c24-19-2-1-3-20(11-19)27-22(30)21-10-17(15-29(21)14-16-4-5-16)18-12-25-23(26-13-18)28-6-8-31-9-7-28;3-2(4,5)1(6)7/h1-3,10-13,15-16H,4-9,14H2,(H,27,30);(H,6,7)
InChIKeyWXRDNOTZIKJTSU-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.22
Rot. Bonds6

About 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155849387) has the molecular formula C25H25F4N5O4 and a molecular weight of 535.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155849387
Molecular FormulaC25H25F4N5O4
Molecular Weight535.50 g/mol
Exact Mass535.18
IUPAC Name1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(F)c1)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN5O2.C2HF3O2/c24-19-2-1-3-20(11-19)27-22(30)21-10-17(15-29(21)14-16-4-5-16)18-12-25-23(26-13-18)28-6-8-31-9-7-28;3-2(4,5)1(6)7/h1-3,10-13,15-16H,4-9,14H2,(H,27,30);(H,6,7)
InChIKeyWXRDNOTZIKJTSU-UHFFFAOYSA-N
XLogP4.22
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methylphenyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850190
1-(cyclopropylmethyl)-N-pyridin-3-yl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361693
1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862316
1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824722
[1-(cyclopropylmethyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrol-2-yl]-(oxazinan-2-yl)methanone
CID 97361746
1-(cyclopropylmethyl)-N-[(3,5-difluorophenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361706
N-(3-fluorophenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504121
N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850151
1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxyphenyl)pyrrole-2-carboxamide
CID 95043029
1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155834046
N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857425
1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843488

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155849387) is 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(F)c1)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXRDNOTZIKJTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2.C2HF3O2/c24-19-2-1-3-20(11-19)27-22(30)21-10-17(15-29(21)14-16-4-5-16)18-12-25-23(26-13-18)28-6-8-31-9-7-28;3-2(4,5)1(6)7/h1-3,10-13,15-16H,4-9,14H2,(H,27,30);(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).