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

C27H29F4N5O3 — CID 67956829

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C27H29F4N5O3/c1-3-21(37)35-16-9-18(28)19(10-16)36-26(38)22-13(2)34-25-23(32-12-33-24(22)25)17-8-15(27(29,30)31)6-7-20(17)39-11-14-4-5-14/h6-8,12,14,16,18-19,34H,3-5,9-11H2,1-2H3,(H,35,37)(H,36,38)/t16-,18+,19+/m0/s1
InChIKeyXPKMXCKOMVJSRO-QXAKKESOSA-N
MW547.55 g/mol
LogP4.87
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956829) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956829
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C27H29F4N5O3/c1-3-21(37)35-16-9-18(28)19(10-16)36-26(38)22-13(2)34-25-23(32-12-33-24(22)25)17-8-15(27(29,30)31)6-7-20(17)39-11-14-4-5-14/h6-8,12,14,16,18-19,34H,3-5,9-11H2,1-2H3,(H,35,37)(H,36,38)/t16-,18+,19+/m0/s1
InChIKeyXPKMXCKOMVJSRO-QXAKKESOSA-N
XLogP4.87
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-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-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956829) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N[C@H]1C[C@@H](F)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XPKMXCKOMVJSRO-QXAKKESOSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-3-21(37)35-16-9-18(28)19(10-16)36-26(38)22-13(2)34-25-23(32-12-33-24(22)25)17-8-15(27(29,30)31)6-7-20(17)39-11-14-4-5-14/h6-8,12,14,16,18-19,34H,3-5,9-11H2,1-2H3,(H,35,37)(H,36,38)/t16-,18+,19+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R,4R)-2-fluoro-4-(propanoylamino)cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).