(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H20F2N4O — CID 176763784

IUPAC(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H20F2N4O/c1-10-3-13-6-14(4-10)25(13)19(26)24-17-7-15(11(2)5-16(17)21)18-22-8-12(20)9-23-18/h5,7-10,13-14H,3-4,6H2,1-2H3,(H,24,26)/t10?,13-,14?/m0/s1
InChIKeyWYNAVLOCMPBNAK-AWAWDMARSA-N
MW358.39 g/mol
LogP4.13
Rot. Bonds2

About (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176763784) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176763784
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ncc(F)cn1
InChIInChI=1S/C19H20F2N4O/c1-10-3-13-6-14(4-10)25(13)19(26)24-17-7-15(11(2)5-16(17)21)18-22-8-12(20)9-23-18/h5,7-10,13-14H,3-4,6H2,1-2H3,(H,24,26)/t10?,13-,14?/m0/s1
InChIKeyWYNAVLOCMPBNAK-AWAWDMARSA-N
XLogP4.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763924
(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083
(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940969
(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940171
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
(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]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169177098
N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
CID 170205996
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
(1S,4S,6R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-2-azabicyclo[2.2.2]octane-2-carboxamide
CID 169176324

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176763784) is (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1cc(F)c(NC(=O)N2C3CC(C)C[C@H]2C3)cc1-c1ncc(F)cn1.
What is the InChIKey of (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is WYNAVLOCMPBNAK-AWAWDMARSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-10-3-13-6-14(4-10)25(13)19(26)24-17-7-15(11(2)5-16(17)21)18-22-8-12(20)9-23-18/h5,7-10,13-14H,3-4,6H2,1-2H3,(H,24,26)/t10?,13-,14?/m0/s1.
What are the key properties of (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176763784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).