(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide

C19H21FN4O — CID 169176479

IUPAC(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
SMILESCc1ccc(NC(=O)N2[C@H]3CC[C@@H]2[C@H](C)C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H21FN4O/c1-11-3-4-14(8-16(11)18-21-9-13(20)10-22-18)23-19(25)24-15-5-6-17(24)12(2)7-15/h3-4,8-10,12,15,17H,5-7H2,1-2H3,(H,23,25)/t12-,15+,17-/m1/s1
InChIKeyWHJMHJSARZPAIG-ISTRZQFTSA-N
MW340.40 g/mol
LogP4.00
Rot. Bonds2

About (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide

(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide (PubChem CID 169176479) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
PubChem CID169176479
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
SMILESCc1ccc(NC(=O)N2[C@H]3CC[C@@H]2[C@H](C)C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H21FN4O/c1-11-3-4-14(8-16(11)18-21-9-13(20)10-22-18)23-19(25)24-15-5-6-17(24)12(2)7-15/h3-4,8-10,12,15,17H,5-7H2,1-2H3,(H,23,25)/t12-,15+,17-/m1/s1
InChIKeyWHJMHJSARZPAIG-ISTRZQFTSA-N
XLogP4.00
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide (CID 169176479) is (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide is Cc1ccc(NC(=O)N2[C@H]3CC[C@@H]2[C@H](C)C3)cc1-c1ncc(F)cn1.
What is the InChIKey of (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide?
The InChIKey is WHJMHJSARZPAIG-ISTRZQFTSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-11-3-4-14(8-16(11)18-21-9-13(20)10-22-18)23-19(25)24-15-5-6-17(24)12(2)7-15/h3-4,8-10,12,15,17H,5-7H2,1-2H3,(H,23,25)/t12-,15+,17-/m1/s1.
What are the key properties of (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide?
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide is sourced from PubChem (CID 169176479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).