4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H30F3N5O4 — CID 67957041

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C27H30F3N5O4/c1-14-8-18(10-35(14)21(36)12-38-3)34-26(37)22-15(2)33-25-23(31-13-32-24(22)25)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,13-14,16,18,33H,4-5,8,10-12H2,1-3H3,(H,34,37)/t14-,18+/m1/s1
InChIKeyOXYCMCMPIOQFMD-KDOFPFPSSA-N
MW545.56 g/mol
LogP4.11
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957041) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957041
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C27H30F3N5O4/c1-14-8-18(10-35(14)21(36)12-38-3)34-26(37)22-15(2)33-25-23(31-13-32-24(22)25)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,13-14,16,18,33H,4-5,8,10-12H2,1-3H3,(H,34,37)/t14-,18+/m1/s1
InChIKeyOXYCMCMPIOQFMD-KDOFPFPSSA-N
XLogP4.11
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957041) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1C[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OXYCMCMPIOQFMD-KDOFPFPSSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-14-8-18(10-35(14)21(36)12-38-3)34-26(37)22-15(2)33-25-23(31-13-32-24(22)25)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,13-14,16,18,33H,4-5,8,10-12H2,1-3H3,(H,34,37)/t14-,18+/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).