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

C28H31F4N5O4 — CID 67957158

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F
InChIInChI=1S/C28H31F4N5O4/c1-14-23(27(39)36-17-6-7-20(19(29)10-17)37-22(38)12-40-2)25-26(35-14)24(33-13-34-25)18-9-16(28(30,31)32)5-8-21(18)41-11-15-3-4-15/h5,8-9,13,15,17,19-20,35H,3-4,6-7,10-12H2,1-2H3,(H,36,39)(H,37,38)/t17-,19+,20-/m0/s1
InChIKeyRWPPUUHHJCMSDV-SXLOBPIMSA-N
MW577.58 g/mol
LogP4.49
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957158) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957158
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F
InChIInChI=1S/C28H31F4N5O4/c1-14-23(27(39)36-17-6-7-20(19(29)10-17)37-22(38)12-40-2)25-26(35-14)24(33-13-34-25)18-9-16(28(30,31)32)5-8-21(18)41-11-15-3-4-15/h5,8-9,13,15,17,19-20,35H,3-4,6-7,10-12H2,1-2H3,(H,36,39)(H,37,38)/t17-,19+,20-/m0/s1
InChIKeyRWPPUUHHJCMSDV-SXLOBPIMSA-N
XLogP4.49
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957158) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is RWPPUUHHJCMSDV-SXLOBPIMSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c1-14-23(27(39)36-17-6-7-20(19(29)10-17)37-22(38)12-40-2)25-26(35-14)24(33-13-34-25)18-9-16(28(30,31)32)5-8-21(18)41-11-15-3-4-15/h5,8-9,13,15,17,19-20,35H,3-4,6-7,10-12H2,1-2H3,(H,36,39)(H,37,38)/t17-,19+,20-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).