4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C30H35ClFN5O3 — CID 135875712

IUPAC4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl
InChIInChI=1S/C30H35ClFN5O3/c1-18-14-21(19-7-12-37(13-8-19)11-3-9-32)16-24-28(18)36-29(35-24)27-23(6-10-33-30(27)39)34-17-25(38)20-4-5-26(40-2)22(31)15-20/h4-6,10,14-16,19,25,38H,3,7-9,11-13,17H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1
InChIKeyVSPZMUAUSBZZJK-RUZDIDTESA-N
MW568.09 g/mol
LogP5.57
Rot. Bonds10

About 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135875712) has the molecular formula C30H35ClFN5O3 and a molecular weight of 568.09 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135875712
Molecular FormulaC30H35ClFN5O3
Molecular Weight568.09 g/mol
Exact Mass567.24
IUPAC Name4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl
InChIInChI=1S/C30H35ClFN5O3/c1-18-14-21(19-7-12-37(13-8-19)11-3-9-32)16-24-28(18)36-29(35-24)27-23(6-10-33-30(27)39)34-17-25(38)20-4-5-26(40-2)22(31)15-20/h4-6,10,14-16,19,25,38H,3,7-9,11-13,17H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1
InChIKeyVSPZMUAUSBZZJK-RUZDIDTESA-N
XLogP5.57
TPSA106.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135875712) is 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl.
What is the InChIKey of 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is VSPZMUAUSBZZJK-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35ClFN5O3/c1-18-14-21(19-7-12-37(13-8-19)11-3-9-32)16-24-28(18)36-29(35-24)27-23(6-10-33-30(27)39)34-17-25(38)20-4-5-26(40-2)22(31)15-20/h4-6,10,14-16,19,25,38H,3,7-9,11-13,17H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 568.09 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135875712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).