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

C26H27F4N5O3 — CID 67956298

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1
InChIInChI=1S/C26H27F4N5O3/c1-3-20(36)35-9-17(27)18(10-35)34-25(37)21-13(2)33-24-22(31-12-32-23(21)24)16-8-15(26(28,29)30)6-7-19(16)38-11-14-4-5-14/h6-8,12,14,17-18,33H,3-5,9-11H2,1-2H3,(H,34,37)/t17-,18-/m0/s1
InChIKeyJNBYEFBUXGJWBZ-ROUUACIJSA-N
MW533.53 g/mol
LogP4.43
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956298) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956298
Molecular FormulaC26H27F4N5O3
Molecular Weight533.53 g/mol
Exact Mass533.21
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1
InChIInChI=1S/C26H27F4N5O3/c1-3-20(36)35-9-17(27)18(10-35)34-25(37)21-13(2)33-24-22(31-12-32-23(21)24)16-8-15(26(28,29)30)6-7-19(16)38-11-14-4-5-14/h6-8,12,14,17-18,33H,3-5,9-11H2,1-2H3,(H,34,37)/t17-,18-/m0/s1
InChIKeyJNBYEFBUXGJWBZ-ROUUACIJSA-N
XLogP4.43
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-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-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956298) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-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,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@@H](F)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is JNBYEFBUXGJWBZ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-3-20(36)35-9-17(27)18(10-35)34-25(37)21-13(2)33-24-22(31-12-32-23(21)24)16-8-15(26(28,29)30)6-7-19(16)38-11-14-4-5-14/h6-8,12,14,17-18,33H,3-5,9-11H2,1-2H3,(H,34,37)/t17-,18-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(3S,4S)-4-fluoro-1-propanoylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).