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

C18H17F4N5O — CID 176940171

IUPAC(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1
InChIInChI=1S/C18H17F4N5O/c1-9-2-11-4-12(3-9)27(11)17(28)26-15-5-13(14(8-23-15)18(20,21)22)16-24-6-10(19)7-25-16/h5-9,11-12H,2-4H2,1H3,(H,23,26,28)/t9?,11-,12?/m0/s1
InChIKeyIRVNUCUBCVWRNZ-ZYXZCXLHSA-N
MW395.36 g/mol
LogP4.10
Rot. Bonds2

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

(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940171) has the molecular formula C18H17F4N5O and a molecular weight of 395.36 g/mol. Its IUPAC name is (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940171
Molecular FormulaC18H17F4N5O
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@H](C1)N2C(=O)Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1
InChIInChI=1S/C18H17F4N5O/c1-9-2-11-4-12(3-9)27(11)17(28)26-15-5-13(14(8-23-15)18(20,21)22)16-24-6-10(19)7-25-16/h5-9,11-12H,2-4H2,1H3,(H,23,26,28)/t9?,11-,12?/m0/s1
InChIKeyIRVNUCUBCVWRNZ-ZYXZCXLHSA-N
XLogP4.10
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
CID 170205996
CID 176940063
CID 176940063
N-[3-cyclobutyl-4-(trifluoromethyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941395
(1R,2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 169176479
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
1-(1-ethoxyethyl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 175945744
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-(1-methoxyethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169177098
N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 176940072
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940171) is (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2C[C@H](C1)N2C(=O)Nc1cc(-c2ncc(F)cn2)c(C(F)(F)F)cn1.
What is the InChIKey of (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is IRVNUCUBCVWRNZ-ZYXZCXLHSA-N. The full InChI is InChI=1S/C18H17F4N5O/c1-9-2-11-4-12(3-9)27(11)17(28)26-15-5-13(14(8-23-15)18(20,21)22)16-24-6-10(19)7-25-16/h5-9,11-12H,2-4H2,1H3,(H,23,26,28)/t9?,11-,12?/m0/s1.
What are the key properties of (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).