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

C26H28F3N5O3 — CID 50991053

IUPACN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H28F3N5O3/c1-14-21(25(36)33-18-7-9-34(10-8-18)15(2)35)23-24(32-14)22(30-13-31-23)19-11-17(26(27,28)29)5-6-20(19)37-12-16-3-4-16/h5-6,11,13,16,18,32H,3-4,7-10,12H2,1-2H3,(H,33,36)
InChIKeyHENNEAYHSYPMRB-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.48
Rot. Bonds6

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

N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991053) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991053
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H28F3N5O3/c1-14-21(25(36)33-18-7-9-34(10-8-18)15(2)35)23-24(32-14)22(30-13-31-23)19-11-17(26(27,28)29)5-6-20(19)37-12-16-3-4-16/h5-6,11,13,16,18,32H,3-4,7-10,12H2,1-2H3,(H,33,36)
InChIKeyHENNEAYHSYPMRB-UHFFFAOYSA-N
XLogP4.48
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50991053) is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is HENNEAYHSYPMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-14-21(25(36)33-18-7-9-34(10-8-18)15(2)35)23-24(32-14)22(30-13-31-23)19-11-17(26(27,28)29)5-6-20(19)37-12-16-3-4-16/h5-6,11,13,16,18,32H,3-4,7-10,12H2,1-2H3,(H,33,36).
What are the key properties of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).