3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid

C33H33FN8O2 — CID 176618423

IUPAC3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C33H33FN8O2/c1-19-24(16-39-42(19)17-33-11-20-5-6-21(12-33)9-22(8-20)13-33)25-15-37-31-29(28(25)32(43)44)38-18-41(31)23-10-26(34)30(36-14-23)40-27-4-2-3-7-35-27/h2-4,7,10,14-16,18,20-22H,5-6,8-9,11-13,17H2,1H3,(H,43,44)(H,35,36,40)
InChIKeyWODGAHWVPLTFQZ-UHFFFAOYSA-N
MW592.68 g/mol
LogP6.57
Rot. Bonds7

About 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid

3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 176618423) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID176618423
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC Name3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESCc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C33H33FN8O2/c1-19-24(16-39-42(19)17-33-11-20-5-6-21(12-33)9-22(8-20)13-33)25-15-37-31-29(28(25)32(43)44)38-18-41(31)23-10-26(34)30(36-14-23)40-27-4-2-3-7-35-27/h2-4,7,10,14-16,18,20-22H,5-6,8-9,11-13,17H2,1H3,(H,43,44)(H,35,36,40)
InChIKeyWODGAHWVPLTFQZ-UHFFFAOYSA-N
XLogP6.57
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid with MolForge

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Related Compounds

5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710535
6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710536
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710537
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
(S)-2-methyl-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525712
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 176618423) is 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.
What is the InChIKey of 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is WODGAHWVPLTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-19-24(16-39-42(19)17-33-11-20-5-6-21(12-33)9-22(8-20)13-33)25-15-37-31-29(28(25)32(43)44)38-18-41(31)23-10-26(34)30(36-14-23)40-27-4-2-3-7-35-27/h2-4,7,10,14-16,18,20-22H,5-6,8-9,11-13,17H2,1H3,(H,43,44)(H,35,36,40).
What are the key properties of 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?
3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 592.68 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 176618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).