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

C27H30F3N5O4 — CID 67955217

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-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)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@H](C)N(C(=O)[C@H](C)O)C1
InChIInChI=1S/C27H30F3N5O4/c1-13-8-18(10-35(13)26(38)15(3)36)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,12-13,15-16,18,33,36H,4-5,8,10-11H2,1-3H3,(H,34,37)/t13-,15-,18-/m0/s1
InChIKeyKZSBVKBIGYUCMP-YEWWUXTCSA-N
MW545.56 g/mol
LogP3.84
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955217) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-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-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955217
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-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)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@H](C)N(C(=O)[C@H](C)O)C1
InChIInChI=1S/C27H30F3N5O4/c1-13-8-18(10-35(13)26(38)15(3)36)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,12-13,15-16,18,33,36H,4-5,8,10-11H2,1-3H3,(H,34,37)/t13-,15-,18-/m0/s1
InChIKeyKZSBVKBIGYUCMP-YEWWUXTCSA-N
XLogP3.84
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77438105
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
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957048
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957041
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957467
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(2S)-2-hydroxypropanoyl]-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955980
[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
CID 67955510
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957045
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
N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957207
4-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67034092
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(3R,5R)-1-(2-methoxyacetyl)-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957306

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-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-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955217) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-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-(trifluoromethyl)phenyl]-N-[(3S,5S)-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-(trifluoromethyl)phenyl]-N-[(3S,5S)-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)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-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KZSBVKBIGYUCMP-YEWWUXTCSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-13-8-18(10-35(13)26(38)15(3)36)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)19-9-17(27(28,29)30)6-7-20(19)39-11-16-4-5-16/h6-7,9,12-13,15-16,18,33,36H,4-5,8,10-11H2,1-3H3,(H,34,37)/t13-,15-,18-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 3.84, 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-[(3S,5S)-1-[(2S)-2-hydroxypropanoyl]-5-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).