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

C26H28F3N5O4 — CID 67955801

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H28F3N5O4/c1-13-21(26(36)33-18-9-34(8-17(18)27)20(35)11-37-2)23-24(32-13)22(30-12-31-23)16-7-15(25(28)29)5-6-19(16)38-10-14-3-4-14/h5-7,12,14,17-18,25,32H,3-4,8-11H2,1-2H3,(H,33,36)/t17-,18+/m0/s1
InChIKeyPZWBRXWEAVFLJT-ZWKOTPCHSA-N
MW531.54 g/mol
LogP3.58
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955801) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955801
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H28F3N5O4/c1-13-21(26(36)33-18-9-34(8-17(18)27)20(35)11-37-2)23-24(32-13)22(30-12-31-23)16-7-15(25(28)29)5-6-19(16)38-10-14-3-4-14/h5-7,12,14,17-18,25,32H,3-4,8-11H2,1-2H3,(H,33,36)/t17-,18+/m0/s1
InChIKeyPZWBRXWEAVFLJT-ZWKOTPCHSA-N
XLogP3.58
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956157
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956542
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-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955210
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,4R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956223
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956699
N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955050
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956879
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955268
N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955442
N-[(1S,2R,4S)-4-amino-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955444
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R)-3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955363

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955801) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1C[C@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is PZWBRXWEAVFLJT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-13-21(26(36)33-18-9-34(8-17(18)27)20(35)11-37-2)23-24(32-13)22(30-12-31-23)16-7-15(25(28)29)5-6-19(16)38-10-14-3-4-14/h5-7,12,14,17-18,25,32H,3-4,8-11H2,1-2H3,(H,33,36)/t17-,18+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).