cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C32H37ClFN3O5 — CID 122573875

IUPACcis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C32H37ClFN3O5/c1-31(2,3)21-15-24(18-10-11-22(33)23(34)14-18)35-25-16-26(42-27(21)25)29(39)37-13-12-36(17-32(37,4)5)28(38)19-8-6-7-9-20(19)30(40)41/h10-11,14-16,19-20H,6-9,12-13,17H2,1-5H3,(H,40,41)/t19-,20+/m0/s1
InChIKeyWMTBIOGUTQIZBO-VQTJNVASSA-N
MW598.12 g/mol
LogP6.54
Rot. Bonds4

About cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122573875) has the molecular formula C32H37ClFN3O5 and a molecular weight of 598.12 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID122573875
Molecular FormulaC32H37ClFN3O5
Molecular Weight598.12 g/mol
Exact Mass597.24
IUPAC Namecis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C32H37ClFN3O5/c1-31(2,3)21-15-24(18-10-11-22(33)23(34)14-18)35-25-16-26(42-27(21)25)29(39)37-13-12-36(17-32(37,4)5)28(38)19-8-6-7-9-20(19)30(40)41/h10-11,14-16,19-20H,6-9,12-13,17H2,1-5H3,(H,40,41)/t19-,20+/m0/s1
InChIKeyWMTBIOGUTQIZBO-VQTJNVASSA-N
XLogP6.54
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 122573875) is cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)O)CC3(C)C)oc12.
What is the InChIKey of cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is WMTBIOGUTQIZBO-VQTJNVASSA-N. The full InChI is InChI=1S/C32H37ClFN3O5/c1-31(2,3)21-15-24(18-10-11-22(33)23(34)14-18)35-25-16-26(42-27(21)25)29(39)37-13-12-36(17-32(37,4)5)28(38)19-8-6-7-9-20(19)30(40)41/h10-11,14-16,19-20H,6-9,12-13,17H2,1-5H3,(H,40,41)/t19-,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 598.12 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).