2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H33FN8O4 — CID 163370827

IUPAC2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)O)cc3c2nc(CN2CCC(c4ccnc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1
InChIInChI=1S/C34H33FN8O4/c1-41-10-7-29(40-41)26-15-24(33(44)45)16-30-32(26)39-31(43(30)18-25-8-13-46-25)19-42-11-5-22(6-12-42)28-4-9-37-34(38-28)47-20-23-3-2-21(17-36)14-27(23)35/h2-4,7,9-10,14-16,22,25H,5-6,8,11-13,18-20H2,1H3,(H,44,45)/t25-/m0/s1
InChIKeyMFYHDTJUQLZMCO-VWLOTQADSA-N
MW636.69 g/mol
LogP4.68
Rot. Bonds10

About 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163370827) has the molecular formula C34H33FN8O4 and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163370827
Molecular FormulaC34H33FN8O4
Molecular Weight636.69 g/mol
Exact Mass636.26
IUPAC Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)O)cc3c2nc(CN2CCC(c4ccnc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1
InChIInChI=1S/C34H33FN8O4/c1-41-10-7-29(40-41)26-15-24(33(44)45)16-30-32(26)39-31(43(30)18-25-8-13-46-25)19-42-11-5-22(6-12-42)28-4-9-37-34(38-28)47-20-23-3-2-21(17-36)14-27(23)35/h2-4,7,9-10,14-16,22,25H,5-6,8,11-13,18-20H2,1H3,(H,44,45)/t25-/m0/s1
InChIKeyMFYHDTJUQLZMCO-VWLOTQADSA-N
XLogP4.68
TPSA144.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163370827) is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cn1ccc(-c2cc(C(=O)O)cc3c2nc(CN2CCC(c4ccnc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1.
What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MFYHDTJUQLZMCO-VWLOTQADSA-N. The full InChI is InChI=1S/C34H33FN8O4/c1-41-10-7-29(40-41)26-15-24(33(44)45)16-30-32(26)39-31(43(30)18-25-8-13-46-25)19-42-11-5-22(6-12-42)28-4-9-37-34(38-28)47-20-23-3-2-21(17-36)14-27(23)35/h2-4,7,9-10,14-16,22,25H,5-6,8,11-13,18-20H2,1H3,(H,44,45)/t25-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 636.69 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(1-methylpyrazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).