4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H28F3N5O4 — CID 67956059

IUPAC4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)CC4(F)F)c(C)[nH]c23)c1F
InChIInChI=1S/C26H28F3N5O4/c1-12-4-7-16(38-9-15-5-6-15)19(20(12)27)22-23-21(30-11-31-22)18(13(2)32-23)24(36)33-17-8-34(10-26(17,28)29)25(37)14(3)35/h4,7,11,14-15,17,32,35H,5-6,8-10H2,1-3H3,(H,33,36)/t14-,17+/m0/s1
InChIKeyLRTYWQZBJZQGKU-WMLDXEAASA-N
MW531.54 g/mol
LogP3.13
Rot. Bonds7

About 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956059) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956059
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)CC4(F)F)c(C)[nH]c23)c1F
InChIInChI=1S/C26H28F3N5O4/c1-12-4-7-16(38-9-15-5-6-15)19(20(12)27)22-23-21(30-11-31-22)18(13(2)32-23)24(36)33-17-8-34(10-26(17,28)29)25(37)14(3)35/h4,7,11,14-15,17,32,35H,5-6,8-10H2,1-3H3,(H,33,36)/t14-,17+/m0/s1
InChIKeyLRTYWQZBJZQGKU-WMLDXEAASA-N
XLogP3.13
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[5-[(2S)-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957956
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[1-[(2S)-2-hydroxypropanoyl]-4,4-dimethylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957496
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956043
N-[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957100
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3R)-4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956883
N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955561
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957000
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955432
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957098
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1R,3R,4R)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957145
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(1S,3R,4S)-3-fluoro-4-[(2-hydroxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957288
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957138

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956059) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)CC4(F)F)c(C)[nH]c23)c1F.
What is the InChIKey of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LRTYWQZBJZQGKU-WMLDXEAASA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-12-4-7-16(38-9-15-5-6-15)19(20(12)27)22-23-21(30-11-31-22)18(13(2)32-23)24(36)33-17-8-34(10-26(17,28)29)25(37)14(3)35/h4,7,11,14-15,17,32,35H,5-6,8-10H2,1-3H3,(H,33,36)/t14-,17+/m0/s1.
What are the key properties of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3R)-4,4-difluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).