1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C55H49F3N12O4 — CID 174325535

IUPAC1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cccc2c(-c3c(F)ccc4nn(Cc5cc(C)c6c(c5)c(-c5c(F)cc(F)c7nn(C)cc57)nn6-c5ccc(N6C[C@@H]7C(COCO)[C@@H]7C6)nc5)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12
InChIInChI=1S/C55H49F3N12O4/c1-29-5-4-6-35-51(63-69(53(29)35)33-7-11-46(59-20-33)66-15-13-32(14-16-66)55(72)73)48-39-26-68(61-45(39)10-9-42(48)56)22-31-17-30(2)54-36(18-31)52(49-40-23-65(3)62-50(40)44(58)19-43(49)57)64-70(54)34-8-12-47(60-21-34)67-24-37-38(25-67)41(37)27-74-28-71/h4-12,17-21,23,26,32,37-38,41,71H,13-16,22,24-25,27-28H2,1-3H3,(H,72,73)/t37-,38+,41?
InChIKeyBUIQHMDKUOYPDH-IVNORFTDSA-N
MW999.07 g/mol
LogP8.76
Rot. Bonds12

About 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 174325535) has the molecular formula C55H49F3N12O4 and a molecular weight of 999.07 g/mol. Its IUPAC name is 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID174325535
Molecular FormulaC55H49F3N12O4
Molecular Weight999.07 g/mol
Exact Mass998.40
IUPAC Name1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cccc2c(-c3c(F)ccc4nn(Cc5cc(C)c6c(c5)c(-c5c(F)cc(F)c7nn(C)cc57)nn6-c5ccc(N6C[C@@H]7C(COCO)[C@@H]7C6)nc5)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12
InChIInChI=1S/C55H49F3N12O4/c1-29-5-4-6-35-51(63-69(53(29)35)33-7-11-46(59-20-33)66-15-13-32(14-16-66)55(72)73)48-39-26-68(61-45(39)10-9-42(48)56)22-31-17-30(2)54-36(18-31)52(49-40-23-65(3)62-50(40)44(58)19-43(49)57)64-70(54)34-8-12-47(60-21-34)67-24-37-38(25-67)41(37)27-74-28-71/h4-12,17-21,23,26,32,37-38,41,71H,13-16,22,24-25,27-28H2,1-3H3,(H,72,73)/t37-,38+,41?
InChIKeyBUIQHMDKUOYPDH-IVNORFTDSA-N
XLogP8.76
TPSA170.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.07
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 174325535) is 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cccc2c(-c3c(F)ccc4nn(Cc5cc(C)c6c(c5)c(-c5c(F)cc(F)c7nn(C)cc57)nn6-c5ccc(N6C[C@@H]7C(COCO)[C@@H]7C6)nc5)cc34)nn(-c3ccc(N4CCC(C(=O)O)CC4)nc3)c12.
What is the InChIKey of 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is BUIQHMDKUOYPDH-IVNORFTDSA-N. The full InChI is InChI=1S/C55H49F3N12O4/c1-29-5-4-6-35-51(63-69(53(29)35)33-7-11-46(59-20-33)66-15-13-32(14-16-66)55(72)73)48-39-26-68(61-45(39)10-9-42(48)56)22-31-17-30(2)54-36(18-31)52(49-40-23-65(3)62-50(40)44(58)19-43(49)57)64-70(54)34-8-12-47(60-21-34)67-24-37-38(25-67)41(37)27-74-28-71/h4-12,17-21,23,26,32,37-38,41,71H,13-16,22,24-25,27-28H2,1-3H3,(H,72,73)/t37-,38+,41?.
What are the key properties of 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 999.07 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-[[3-(5,7-difluoro-2-methylindazol-4-yl)-1-[6-[(1S,5R)-6-(hydroxymethoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-7-methylindazol-5-yl]methyl]-5-fluoroindazol-4-yl]-7-methylindazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174325535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).