2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid

C15H12F3N5O2 — CID 70253893

IUPAC2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC3[C@@H]2CN3c2cc(C(F)(F)F)ccn2)nc1
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)9-1-2-19-12(3-9)22-6-11-10(22)7-23(11)14-20-4-8(5-21-14)13(24)25/h1-5,10-11H,6-7H2,(H,24,25)/t10?,11-/m0/s1
InChIKeyDYQKQYSOBLTNBC-DTIOYNMSSA-N
MW351.29 g/mol
LogP1.67
Rot. Bonds3

About 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid

2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 70253893) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
PubChem CID70253893
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC Name2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC3[C@@H]2CN3c2cc(C(F)(F)F)ccn2)nc1
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)9-1-2-19-12(3-9)22-6-11-10(22)7-23(11)14-20-4-8(5-21-14)13(24)25/h1-5,10-11H,6-7H2,(H,24,25)/t10?,11-/m0/s1
InChIKeyDYQKQYSOBLTNBC-DTIOYNMSSA-N
XLogP1.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-hydroxy-2-[(5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyrimidine-5-carboxamide
CID 162559235
2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 79372086
(2S)-4-[4-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylic acid
CID 97108044
4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 143666594
(3R,6S)-6-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 99857723
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
(1S,4S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
CID 154464772
N-hydroxy-4-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
CID 59783648
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
CID 66329106
[(2S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 124506768
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid (CID 70253893) is 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CC3[C@@H]2CN3c2cc(C(F)(F)F)ccn2)nc1.
What is the InChIKey of 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid?
The InChIKey is DYQKQYSOBLTNBC-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c16-15(17,18)9-1-2-19-12(3-9)22-6-11-10(22)7-23(11)14-20-4-8(5-21-14)13(24)25/h1-5,10-11H,6-7H2,(H,24,25)/t10?,11-/m0/s1.
What are the key properties of 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid?
2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 351.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70253893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).