4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid

C55H66FN9O5 — CID 175871807

IUPAC4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CN4CCC(c5ccc(C(=O)O)cc5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C55H66FN9O5/c1-33(2)58-52(67)42-29-46(44(56)25-35(42)5)60-51-50-47(57-32-64(50)34(3)4)30-45(59-51)39-13-14-43-48(26-39)65(41-27-40(28-41)62-19-7-6-8-20-62)54(70)55(43)17-23-63(24-18-55)49(66)31-61-21-15-37(16-22-61)36-9-11-38(12-10-36)53(68)69/h9-14,25-26,29-30,32-34,37,40-41H,6-8,15-24,27-28,31H2,1-5H3,(H,58,67)(H,59,60)(H,68,69)
InChIKeyQGMGOVGCTMAIKA-UHFFFAOYSA-N
MW952.19 g/mol
LogP8.81
Rot. Bonds12

About 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid

4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid (PubChem CID 175871807) has the molecular formula C55H66FN9O5 and a molecular weight of 952.19 g/mol. Its IUPAC name is 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid
PubChem CID175871807
Molecular FormulaC55H66FN9O5
Molecular Weight952.19 g/mol
Exact Mass951.52
IUPAC Name4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CN4CCC(c5ccc(C(=O)O)cc5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C55H66FN9O5/c1-33(2)58-52(67)42-29-46(44(56)25-35(42)5)60-51-50-47(57-32-64(50)34(3)4)30-45(59-51)39-13-14-43-48(26-39)65(41-27-40(28-41)62-19-7-6-8-20-62)54(70)55(43)17-23-63(24-18-55)49(66)31-61-21-15-37(16-22-61)36-9-11-38(12-10-36)53(68)69/h9-14,25-26,29-30,32-34,37,40-41H,6-8,15-24,27-28,31H2,1-5H3,(H,58,67)(H,59,60)(H,68,69)
InChIKeyQGMGOVGCTMAIKA-UHFFFAOYSA-N
XLogP8.81
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.19
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid (CID 175871807) is 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CN4CCC(c5ccc(C(=O)O)cc5)CC4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid?
The InChIKey is QGMGOVGCTMAIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66FN9O5/c1-33(2)58-52(67)42-29-46(44(56)25-35(42)5)60-51-50-47(57-32-64(50)34(3)4)30-45(59-51)39-13-14-43-48(26-39)65(41-27-40(28-41)62-19-7-6-8-20-62)54(70)55(43)17-23-63(24-18-55)49(66)31-61-21-15-37(16-22-61)36-9-11-38(12-10-36)53(68)69/h9-14,25-26,29-30,32-34,37,40-41H,6-8,15-24,27-28,31H2,1-5H3,(H,58,67)(H,59,60)(H,68,69).
What are the key properties of 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid?
4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid has a molecular weight of 952.19 g/mol, XLogP of 8.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-2-oxoethyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 175871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).