(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide

C23H23FN6O — CID 169175899

IUPAC(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCC3C([C@@H]3C)N2c2ncccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C23H23FN6O/c1-13-4-5-16(10-18(13)21-27-11-15(24)12-28-21)29-22(31)19-7-6-17-14(2)20(17)30(19)23-25-8-3-9-26-23/h3-5,8-12,14,17,19-20H,6-7H2,1-2H3,(H,29,31)/t14-,17?,19?,20?/m1/s1
InChIKeyJIVURCADJKMIKK-YPGBJHLCSA-N
MW418.48 g/mol
LogP3.62
Rot. Bonds4

About (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide

(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 169175899) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID169175899
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCC3C([C@@H]3C)N2c2ncccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C23H23FN6O/c1-13-4-5-16(10-18(13)21-27-11-15(24)12-28-21)29-22(31)19-7-6-17-14(2)20(17)30(19)23-25-8-3-9-26-23/h3-5,8-12,14,17,19-20H,6-7H2,1-2H3,(H,29,31)/t14-,17?,19?,20?/m1/s1
InChIKeyJIVURCADJKMIKK-YPGBJHLCSA-N
XLogP3.62
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 169176187
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-1-pyridin-2-ylpiperidine-2-carboxamide
CID 169176102
(2S,5R)-5-cyclopropyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176226
(2R,5R)-1-acetyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-5-methylpyrrolidine-2-carboxamide
CID 169176512
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxamide
CID 169175838
(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176237
(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176325
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763923
(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176862
(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763888
(1S,3R,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763996

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide (CID 169175899) is (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide is Cc1ccc(NC(=O)C2CCC3C([C@@H]3C)N2c2ncccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is JIVURCADJKMIKK-YPGBJHLCSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-13-4-5-16(10-18(13)21-27-11-15(24)12-28-21)29-22(31)19-7-6-17-14(2)20(17)30(19)23-25-8-3-9-26-23/h3-5,8-12,14,17,19-20H,6-7H2,1-2H3,(H,29,31)/t14-,17?,19?,20?/m1/s1.
What are the key properties of (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide?
(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 169175899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).