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

C27H30F3N5O4 — CID 67955980

IUPAC4-[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
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@H]1C
InChIInChI=1S/C27H30F3N5O4/c1-13-9-35(26(38)15(3)36)10-19(13)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)18-8-17(27(28,29)30)6-7-20(18)39-11-16-4-5-16/h6-8,12-13,15-16,19,33,36H,4-5,9-11H2,1-3H3,(H,34,37)/t13-,15+,19-/m1/s1
InChIKeyBIUXJPDGCSSTEN-FRIZHTMISA-N
MW545.56 g/mol
LogP3.70
Rot. Bonds7

About 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

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 (PubChem CID 67955980) 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,4R)-1-[(2S)-2-hydroxypropanoyl]-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[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
PubChem CID67955980
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name4-[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
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@H]1C
InChIInChI=1S/C27H30F3N5O4/c1-13-9-35(26(38)15(3)36)10-19(13)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)18-8-17(27(28,29)30)6-7-20(18)39-11-16-4-5-16/h6-8,12-13,15-16,19,33,36H,4-5,9-11H2,1-3H3,(H,34,37)/t13-,15+,19-/m1/s1
InChIKeyBIUXJPDGCSSTEN-FRIZHTMISA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CN(C(=O)[C@H](C)O)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is BIUXJPDGCSSTEN-FRIZHTMISA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-13-9-35(26(38)15(3)36)10-19(13)34-25(37)21-14(2)33-24-22(31-12-32-23(21)24)18-8-17(27(28,29)30)6-7-20(18)39-11-16-4-5-16/h6-8,12-13,15-16,19,33,36H,4-5,9-11H2,1-3H3,(H,34,37)/t13-,15+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.56 g/mol, XLogP of 3.70, 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,4R)-1-[(2S)-2-hydroxypropanoyl]-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).