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

C28H32F3N5O4 — CID 67957496

IUPAC4-[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
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CN(C(=O)[C@H](C)O)CC1(C)C
InChIInChI=1S/C28H32F3N5O4/c1-14-21(25(38)35-20-10-36(12-27(20,3)4)26(39)15(2)37)23-24(34-14)22(32-13-33-23)18-9-17(28(29,30)31)7-8-19(18)40-11-16-5-6-16/h7-9,13,15-16,20,34,37H,5-6,10-12H2,1-4H3,(H,35,38)/t15-,20?/m0/s1
InChIKeyKWJNHWNAWWXQOD-OOJLDXBWSA-N
MW559.59 g/mol
LogP4.09
Rot. Bonds7

About 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

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 (PubChem CID 67957496) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID67957496
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name4-[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
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CN(C(=O)[C@H](C)O)CC1(C)C
InChIInChI=1S/C28H32F3N5O4/c1-14-21(25(38)35-20-10-36(12-27(20,3)4)26(39)15(2)37)23-24(34-14)22(32-13-33-23)18-9-17(28(29,30)31)7-8-19(18)40-11-16-5-6-16/h7-9,13,15-16,20,34,37H,5-6,10-12H2,1-4H3,(H,35,38)/t15-,20?/m0/s1
InChIKeyKWJNHWNAWWXQOD-OOJLDXBWSA-N
XLogP4.09
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CN(C(=O)[C@H](C)O)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is KWJNHWNAWWXQOD-OOJLDXBWSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-14-21(25(38)35-20-10-36(12-27(20,3)4)26(39)15(2)37)23-24(34-14)22(32-13-33-23)18-9-17(28(29,30)31)7-8-19(18)40-11-16-5-6-16/h7-9,13,15-16,20,34,37H,5-6,10-12H2,1-4H3,(H,35,38)/t15-,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.59 g/mol, XLogP of 4.09, 7 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-[1-[(2S)-2-hydroxypropanoyl]-4,4-dimethylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).