5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

C23H22F2N6 — CID 159190257

IUPAC5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c2c1
InChIInChI=1S/C23H22F2N6/c24-16-9-18-19(12-29-22(18)28-10-16)23-30-13-20(25)21(31-23)8-15-3-1-2-14(6-15)7-17-11-26-4-5-27-17/h4-5,9-15H,1-3,6-8H2,(H,28,29)/t14-,15+/m1/s1
InChIKeyQIJYMUBWEFYPGY-CABCVRRESA-N
MW420.47 g/mol
LogP4.68
Rot. Bonds5

About 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159190257) has the molecular formula C23H22F2N6 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID159190257
Molecular FormulaC23H22F2N6
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c2c1
InChIInChI=1S/C23H22F2N6/c24-16-9-18-19(12-29-22(18)28-10-16)23-30-13-20(25)21(31-23)8-15-3-1-2-14(6-15)7-17-11-26-4-5-27-17/h4-5,9-15H,1-3,6-8H2,(H,28,29)/t14-,15+/m1/s1
InChIKeyQIJYMUBWEFYPGY-CABCVRRESA-N
XLogP4.68
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

5-fluoro-3-[5-fluoro-4-[[(3R)-piperidin-3-yl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;sulfane;hydrochloride
CID 158075750
benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]acetate;cis-(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexan-1-amine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 159190254
(4S,5S,7R)-3-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 159035049
5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
CID 160733089
2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
CID 148831004
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545
(7S)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]azonan-2-one
CID 138646408
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 159190257) is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is Fc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](Cc5cnccn5)C4)n3)c2c1.
What is the InChIKey of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QIJYMUBWEFYPGY-CABCVRRESA-N. The full InChI is InChI=1S/C23H22F2N6/c24-16-9-18-19(12-29-22(18)28-10-16)23-30-13-20(25)21(31-23)8-15-3-1-2-14(6-15)7-17-11-26-4-5-27-17/h4-5,9-15H,1-3,6-8H2,(H,28,29)/t14-,15+/m1/s1.
What are the key properties of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 420.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrazin-2-ylmethyl)cyclohexyl]methyl]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159190257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).