2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C28H26ClF2N7O2 — CID 169090408

IUPAC2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESN#Cc1cc2nc(CN3CCC(c4ncc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cn1
InChIInChI=1S/C28H26ClF2N7O2/c29-19-2-1-18(22(30)9-19)16-40-28-23(31)12-34-27(36-28)17-3-6-37(7-4-17)15-26-35-24-10-20(11-32)33-13-25(24)38(26)14-21-5-8-39-21/h1-2,9-10,12-13,17,21H,3-8,14-16H2/t21-/m0/s1
InChIKeyAVOYSSIVHBFZCN-NRFANRHFSA-N
MW566.01 g/mol
LogP4.77
Rot. Bonds8

About 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile

2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 169090408) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID169090408
Molecular FormulaC28H26ClF2N7O2
Molecular Weight566.01 g/mol
Exact Mass565.18
IUPAC Name2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESN#Cc1cc2nc(CN3CCC(c4ncc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cn1
InChIInChI=1S/C28H26ClF2N7O2/c29-19-2-1-18(22(30)9-19)16-40-28-23(31)12-34-27(36-28)17-3-6-37(7-4-17)15-26-35-24-10-20(11-32)33-13-25(24)38(26)14-21-5-8-39-21/h1-2,9-10,12-13,17,21H,3-8,14-16H2/t21-/m0/s1
InChIKeyAVOYSSIVHBFZCN-NRFANRHFSA-N
XLogP4.77
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile with MolForge

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Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile
CID 170428285
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
CID 170427905
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
CID 169090513
6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090778
3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 167010038
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011150
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 156654163
3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide
CID 169090496
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole
CID 167011117
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 167011429
2-[(4-chloro-2-fluorophenyl)methoxy]-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)imidazo[4,5-c]pyridin-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 175953143

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 169090408) is 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile is N#Cc1cc2nc(CN3CCC(c4ncc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cn1.
What is the InChIKey of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is AVOYSSIVHBFZCN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c29-19-2-1-18(22(30)9-19)16-40-28-23(31)12-34-27(36-28)17-3-6-37(7-4-17)15-26-35-24-10-20(11-32)33-13-25(24)38(26)14-21-5-8-39-21/h1-2,9-10,12-13,17,21H,3-8,14-16H2/t21-/m0/s1.
What are the key properties of 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 566.01 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 169090408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).