1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3N5O4 — CID 155833214

IUPAC1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O2.C2HF3O2/c1-32-23-7-3-2-6-19(23)13-26-24(31)22-12-20(17-30(22)16-18-8-9-18)21-14-27-25(28-15-21)29-10-4-5-11-29;3-2(4,5)1(6)7/h2-3,6-7,12,14-15,17-18H,4-5,8-11,13,16H2,1H3,(H,26,31);(H,6,7)
InChIKeySSIPUJMYGQPEOP-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.53
Rot. Bonds8

About 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155833214) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155833214
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O2.C2HF3O2/c1-32-23-7-3-2-6-19(23)13-26-24(31)22-12-20(17-30(22)16-18-8-9-18)21-14-27-25(28-15-21)29-10-4-5-11-29;3-2(4,5)1(6)7/h2-3,6-7,12,14-15,17-18H,4-5,8-11,13,16H2,1H3,(H,26,31);(H,6,7)
InChIKeySSIPUJMYGQPEOP-UHFFFAOYSA-N
XLogP4.53
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3,5-difluorophenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361706
1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843488
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850151
2-(2-methoxyphenyl)-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)acetamide
CID 122298244
N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857425
2-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109254161
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 166709056
1-methyl-N-(2-phenylethyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97407332
N-[(2-methylphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53107339
N-[(2-methoxyphenyl)methyl]-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)imidazole-4-carboxamide
CID 53172019

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155833214) is 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccccc1CNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSIPUJMYGQPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C2HF3O2/c1-32-23-7-3-2-6-19(23)13-26-24(31)22-12-20(17-30(22)16-18-8-9-18)21-14-27-25(28-15-21)29-10-4-5-11-29;3-2(4,5)1(6)7/h2-3,6-7,12,14-15,17-18H,4-5,8-11,13,16H2,1H3,(H,26,31);(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).