2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole

C29H26ClF2N9O2 — CID 167011143

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole
SMILESFc1cc(Cl)ccc1COc1ncc(F)c(C2=CCN(Cc3nc4cc(-c5nn[nH]n5)ccc4n3C[C@@H]3CCO3)CC2)n1
InChIInChI=1S/C29H26ClF2N9O2/c30-20-3-1-19(22(31)12-20)16-43-29-33-13-23(32)27(35-29)17-5-8-40(9-6-17)15-26-34-24-11-18(28-36-38-39-37-28)2-4-25(24)41(26)14-21-7-10-42-21/h1-5,11-13,21H,6-10,14-16H2,(H,36,37,38,39)/t21-/m0/s1
InChIKeyDORDPGJBTPITCR-NRFANRHFSA-N
MW606.04 g/mol
LogP4.60
Rot. Bonds9

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole (PubChem CID 167011143) has the molecular formula C29H26ClF2N9O2 and a molecular weight of 606.04 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole.

Molecular Properties

Compound Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole
PubChem CID167011143
Molecular FormulaC29H26ClF2N9O2
Molecular Weight606.04 g/mol
Exact Mass605.19
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole
SMILESFc1cc(Cl)ccc1COc1ncc(F)c(C2=CCN(Cc3nc4cc(-c5nn[nH]n5)ccc4n3C[C@@H]3CCO3)CC2)n1
InChIInChI=1S/C29H26ClF2N9O2/c30-20-3-1-19(22(31)12-20)16-43-29-33-13-23(32)27(35-29)17-5-8-40(9-6-17)15-26-34-24-11-18(28-36-38-39-37-28)2-4-25(24)41(26)14-21-7-10-42-21/h1-5,11-13,21H,6-10,14-16H2,(H,36,37,38,39)/t21-/m0/s1
InChIKeyDORDPGJBTPITCR-NRFANRHFSA-N
XLogP4.60
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.04
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole with MolForge

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Related Compounds

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167010171
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(2H-tetrazol-5-yl)benzimidazole
CID 167003225
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
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-[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-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
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-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010433
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-2-[2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-1-yl]methyl]oxetan-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010352
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole?
The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole (CID 167011143) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole.
What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole?
The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole is Fc1cc(Cl)ccc1COc1ncc(F)c(C2=CCN(Cc3nc4cc(-c5nn[nH]n5)ccc4n3C[C@@H]3CCO3)CC2)n1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole?
The InChIKey is DORDPGJBTPITCR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H26ClF2N9O2/c30-20-3-1-19(22(31)12-20)16-43-29-33-13-23(32)27(35-29)17-5-8-40(9-6-17)15-26-34-24-11-18(28-36-38-39-37-28)2-4-25(24)41(26)14-21-7-10-42-21/h1-5,11-13,21H,6-10,14-16H2,(H,36,37,38,39)/t21-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole has a molecular weight of 606.04 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-5-(2H-tetrazol-5-yl)benzimidazole is sourced from PubChem (CID 167011143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).