2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole

C29H29ClF2N4O2S — CID 164760760

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole
SMILESCCc1cc2c(nc(CN3CC=C(c4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C29H29ClF2N4O2S/c1-2-22-14-26-29(39-22)34-27(36(26)15-21-9-12-37-21)16-35-10-7-18(8-11-35)25-6-5-23(31)28(33-25)38-17-19-3-4-20(30)13-24(19)32/h3-7,13-14,21H,2,8-12,15-17H2,1H3/t21-/m0/s1
InChIKeyQMELEZYEWVSPRW-NRFANRHFSA-N
MW571.09 g/mol
LogP6.64
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole (PubChem CID 164760760) has the molecular formula C29H29ClF2N4O2S and a molecular weight of 571.09 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole
PubChem CID164760760
Molecular FormulaC29H29ClF2N4O2S
Molecular Weight571.09 g/mol
Exact Mass570.17
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole
SMILESCCc1cc2c(nc(CN3CC=C(c4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIInChI=1S/C29H29ClF2N4O2S/c1-2-22-14-26-29(39-22)34-27(36(26)15-21-9-12-37-21)16-35-10-7-18(8-11-35)25-6-5-23(31)28(33-25)38-17-19-3-4-20(30)13-24(19)32/h3-7,13-14,21H,2,8-12,15-17H2,1H3/t21-/m0/s1
InChIKeyQMELEZYEWVSPRW-NRFANRHFSA-N
XLogP6.64
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole with MolForge

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Related Compounds

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760742
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760625
2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
CID 164970694
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-amine
CID 167010423
methyl 2-[[4-[7-[(4-chloro-2-fluorophenyl)methoxy]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 155095929
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 171433853
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 169090724
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1H-imidazo[4,5-c]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090420
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(3-methyl-2H-indazol-5-yl)-1-(oxetan-2-ylmethyl)benzimidazole
CID 169168488
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole (CID 164760760) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole is CCc1cc2c(nc(CN3CC=C(c4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole?
The InChIKey is QMELEZYEWVSPRW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2S/c1-2-22-14-26-29(39-22)34-27(36(26)15-21-9-12-37-21)16-35-10-7-18(8-11-35)25-6-5-23(31)28(33-25)38-17-19-3-4-20(30)13-24(19)32/h3-7,13-14,21H,2,8-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole has a molecular weight of 571.09 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole is sourced from PubChem (CID 164760760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).