1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C29H32ClF3N6O4 — CID 167211616

IUPAC1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCn1c(-c2ccc(OC(F)F)cc2F)cnc1C(O)Nc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C29H32ClF3N6O4/c1-37-24(21-7-5-19(15-23(21)31)43-29(32)33)16-35-26(37)27(41)36-18-4-6-20(22(30)13-18)28(42)39-11-9-38(10-12-39)25(40)14-17-3-2-8-34-17/h4-7,13,15-17,27,29,34,36,41H,2-3,8-12,14H2,1H3/t17-,27?/m0/s1
InChIKeyAUOOAUODBXHQDD-OIGLVOGNSA-N
MW621.06 g/mol
LogP4.01
Rot. Bonds9

About 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 167211616) has the molecular formula C29H32ClF3N6O4 and a molecular weight of 621.06 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID167211616
Molecular FormulaC29H32ClF3N6O4
Molecular Weight621.06 g/mol
Exact Mass620.21
IUPAC Name1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCn1c(-c2ccc(OC(F)F)cc2F)cnc1C(O)Nc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3CCCN3)CC2)c(Cl)c1
InChIInChI=1S/C29H32ClF3N6O4/c1-37-24(21-7-5-19(15-23(21)31)43-29(32)33)16-35-26(37)27(41)36-18-4-6-20(22(30)13-18)28(42)39-11-9-38(10-12-39)25(40)14-17-3-2-8-34-17/h4-7,13,15-17,27,29,34,36,41H,2-3,8-12,14H2,1H3/t17-,27?/m0/s1
InChIKeyAUOOAUODBXHQDD-OIGLVOGNSA-N
XLogP4.01
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.06
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 167211616) is 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is Cn1c(-c2ccc(OC(F)F)cc2F)cnc1C(O)Nc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3CCCN3)CC2)c(Cl)c1.
What is the InChIKey of 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is AUOOAUODBXHQDD-OIGLVOGNSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4/c1-37-24(21-7-5-19(15-23(21)31)43-29(32)33)16-35-26(37)27(41)36-18-4-6-20(22(30)13-18)28(42)39-11-9-38(10-12-39)25(40)14-17-3-2-8-34-17/h4-7,13,15-17,27,29,34,36,41H,2-3,8-12,14H2,1H3/t17-,27?/m0/s1.
What are the key properties of 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 621.06 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-[[[5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazol-2-yl]-hydroxymethyl]amino]benzoyl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 167211616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).