4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C31H36ClFN4O6 — CID 58778929

IUPAC4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOC[C@H]1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1F
InChIInChI=1S/C31H36ClFN4O6/c1-36-27-6-4-3-5-23(27)29(35-36)30(39)34-26-15-25(33)19(13-24(26)32)14-28(38)37-20(16-42-2)9-10-21(37)17-43-22-11-7-18(8-12-22)31(40)41/h3-6,13,15,18,20-22H,7-12,14,16-17H2,1-2H3,(H,34,39)(H,40,41)/t18?,20-,21+,22?/m1/s1
InChIKeyNLZVOMZTANNBRO-SGCCOESXSA-N
MW615.10 g/mol
LogP4.83
Rot. Bonds10

About 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58778929) has the molecular formula C31H36ClFN4O6 and a molecular weight of 615.10 g/mol. Its IUPAC name is 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID58778929
Molecular FormulaC31H36ClFN4O6
Molecular Weight615.10 g/mol
Exact Mass614.23
IUPAC Name4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOC[C@H]1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1F
InChIInChI=1S/C31H36ClFN4O6/c1-36-27-6-4-3-5-23(27)29(35-36)30(39)34-26-15-25(33)19(13-24(26)32)14-28(38)37-20(16-42-2)9-10-21(37)17-43-22-11-7-18(8-12-22)31(40)41/h3-6,13,15,18,20-22H,7-12,14,16-17H2,1-2H3,(H,34,39)(H,40,41)/t18?,20-,21+,22?/m1/s1
InChIKeyNLZVOMZTANNBRO-SGCCOESXSA-N
XLogP4.83
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.10
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58778929) is 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is COC[C@H]1CC[C@@H](COC2CCC(C(=O)O)CC2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2nn(C)c3ccccc23)cc1F.
What is the InChIKey of 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is NLZVOMZTANNBRO-SGCCOESXSA-N. The full InChI is InChI=1S/C31H36ClFN4O6/c1-36-27-6-4-3-5-23(27)29(35-36)30(39)34-26-15-25(33)19(13-24(26)32)14-28(38)37-20(16-42-2)9-10-21(37)17-43-22-11-7-18(8-12-22)31(40)41/h3-6,13,15,18,20-22H,7-12,14,16-17H2,1-2H3,(H,34,39)(H,40,41)/t18?,20-,21+,22?/m1/s1.
What are the key properties of 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 615.10 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).