1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea

C31H32ClF2N5O4S2 — CID 66741079

IUPAC1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(S(=O)(=O)NC(=O)NN4CCCC4)cc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C31H32ClF2N5O4S2/c1-31(2,21-7-13-25(32)27(16-21)43-3)28-18-35-30(39(28)23-10-8-22(33)9-11-23)44-19-20-6-12-24(17-26(20)34)45(41,42)37-29(40)36-38-14-4-5-15-38/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H2,36,37,40)
InChIKeyXFLMQKSLCSDRLU-UHFFFAOYSA-N
MW676.21 g/mol
LogP6.43
Rot. Bonds10

About 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea

1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea (PubChem CID 66741079) has the molecular formula C31H32ClF2N5O4S2 and a molecular weight of 676.21 g/mol. Its IUPAC name is 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea.

Molecular Properties

Compound Name1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
PubChem CID66741079
Molecular FormulaC31H32ClF2N5O4S2
Molecular Weight676.21 g/mol
Exact Mass675.16
IUPAC Name1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(S(=O)(=O)NC(=O)NN4CCCC4)cc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C31H32ClF2N5O4S2/c1-31(2,21-7-13-25(32)27(16-21)43-3)28-18-35-30(39(28)23-10-8-22(33)9-11-23)44-19-20-6-12-24(17-26(20)34)45(41,42)37-29(40)36-38-14-4-5-15-38/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H2,36,37,40)
InChIKeyXFLMQKSLCSDRLU-UHFFFAOYSA-N
XLogP6.43
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The IUPAC name of 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea (CID 66741079) is 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea.
What is the SMILES notation for 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The canonical SMILES for 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea is COc1cc(C(C)(C)c2cnc(SCc3ccc(S(=O)(=O)NC(=O)NN4CCCC4)cc3F)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea?
The InChIKey is XFLMQKSLCSDRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O4S2/c1-31(2,21-7-13-25(32)27(16-21)43-3)28-18-35-30(39(28)23-10-8-22(33)9-11-23)44-19-20-6-12-24(17-26(20)34)45(41,42)37-29(40)36-38-14-4-5-15-38/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H2,36,37,40).
What are the key properties of 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea?
1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea has a molecular weight of 676.21 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea is sourced from PubChem (CID 66741079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).