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

C27H31F2N5O4 — CID 67957312

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1C[C@@H](C)N(C(=O)[C@H](C)O)C1
InChIInChI=1S/C27H31F2N5O4/c1-13-8-18(10-34(13)27(37)15(3)35)33-26(36)21-14(2)32-24-22(30-12-31-23(21)24)19-9-17(25(28)29)6-7-20(19)38-11-16-4-5-16/h6-7,9,12-13,15-16,18,25,32,35H,4-5,8,10-11H2,1-3H3,(H,33,36)/t13-,15+,18-/m1/s1
InChIKeyJXZUFHBQHBXWHA-QIIPPGSGSA-N
MW527.57 g/mol
LogP3.76
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957312) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957312
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1C[C@@H](C)N(C(=O)[C@H](C)O)C1
InChIInChI=1S/C27H31F2N5O4/c1-13-8-18(10-34(13)27(37)15(3)35)33-26(36)21-14(2)32-24-22(30-12-31-23(21)24)19-9-17(25(28)29)6-7-20(19)38-11-16-4-5-16/h6-7,9,12-13,15-16,18,25,32,35H,4-5,8,10-11H2,1-3H3,(H,33,36)/t13-,15+,18-/m1/s1
InChIKeyJXZUFHBQHBXWHA-QIIPPGSGSA-N
XLogP3.76
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-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-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957312) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-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,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1C[C@@H](C)N(C(=O)[C@H](C)O)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is JXZUFHBQHBXWHA-QIIPPGSGSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-13-8-18(10-34(13)27(37)15(3)35)33-26(36)21-14(2)32-24-22(30-12-31-23(21)24)19-9-17(25(28)29)6-7-20(19)38-11-16-4-5-16/h6-7,9,12-13,15-16,18,25,32,35H,4-5,8,10-11H2,1-3H3,(H,33,36)/t13-,15+,18-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 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,5R)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).