2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide

C28H31F2N5O3 — CID 141428858

IUPAC2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(N)=O)nc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)c[nH]c2C2CC2)C3)n1
InChIInChI=1S/C28H31F2N5O3/c1-15-10-23(26(31)36)34-28(33-15)35-17-8-9-18(35)12-19(11-17)37-14-22-21(13-32-25(22)16-6-7-16)20-4-2-3-5-24(20)38-27(29)30/h2-5,10,13,16-19,27,32H,6-9,11-12,14H2,1H3,(H2,31,36)
InChIKeyDBCKLYLDIOZVTQ-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.07
Rot. Bonds9

About 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide

2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide (PubChem CID 141428858) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide
PubChem CID141428858
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(N)=O)nc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)c[nH]c2C2CC2)C3)n1
InChIInChI=1S/C28H31F2N5O3/c1-15-10-23(26(31)36)34-28(33-15)35-17-8-9-18(35)12-19(11-17)37-14-22-21(13-32-25(22)16-6-7-16)20-4-2-3-5-24(20)38-27(29)30/h2-5,10,13,16-19,27,32H,6-9,11-12,14H2,1H3,(H2,31,36)
InChIKeyDBCKLYLDIOZVTQ-UHFFFAOYSA-N
XLogP5.07
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide (CID 141428858) is 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(N)=O)nc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)F)c[nH]c2C2CC2)C3)n1.
What is the InChIKey of 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is DBCKLYLDIOZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-15-10-23(26(31)36)34-28(33-15)35-17-8-9-18(35)12-19(11-17)37-14-22-21(13-32-25(22)16-6-7-16)20-4-2-3-5-24(20)38-27(29)30/h2-5,10,13,16-19,27,32H,6-9,11-12,14H2,1H3,(H2,31,36).
What are the key properties of 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?
2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-cyclopropyl-4-[2-(difluoromethoxy)phenyl]-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 141428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).