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

C34H34FN7O2 — CID 176618377

IUPAC1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCc1c(-c2cnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C34H34FN7O2/c1-20-26(18-39-42(20)19-34-13-21-5-6-22(14-34)11-23(10-21)15-34)27-17-38-32-25(30(27)33(43)44)7-9-41(32)24-12-28(35)31(37-16-24)40-29-4-2-3-8-36-29/h2-4,7-9,12,16-18,21-23H,5-6,10-11,13-15,19H2,1H3,(H,43,44)(H,36,37,40)
InChIKeyOCVVYJACLANYHS-UHFFFAOYSA-N
MW591.69 g/mol
LogP7.17
Rot. Bonds7

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

1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid (PubChem CID 176618377) has the molecular formula C34H34FN7O2 and a molecular weight of 591.69 g/mol. Its IUPAC name is 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
PubChem CID176618377
Molecular FormulaC34H34FN7O2
Molecular Weight591.69 g/mol
Exact Mass591.28
IUPAC Name1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid
SMILESCc1c(-c2cnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C34H34FN7O2/c1-20-26(18-39-42(20)19-34-13-21-5-6-22(14-34)11-23(10-21)15-34)27-17-38-32-25(30(27)33(43)44)7-9-41(32)24-12-28(35)31(37-16-24)40-29-4-2-3-8-36-29/h2-4,7-9,12,16-18,21-23H,5-6,10-11,13-15,19H2,1H3,(H,43,44)(H,36,37,40)
InChIKeyOCVVYJACLANYHS-UHFFFAOYSA-N
XLogP7.17
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

SSTR3 Antagonist 3A
CID 86279005
2-[(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-4-carboxylic acid
CID 118710533
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
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
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
3-(8-(6-(2-(Methoxymethyl)pyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525898
(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 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid (CID 176618377) is 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid is Cc1c(-c2cnc3c(ccn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid?
The InChIKey is OCVVYJACLANYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O2/c1-20-26(18-39-42(20)19-34-13-21-5-6-22(14-34)11-23(10-21)15-34)27-17-38-32-25(30(27)33(43)44)7-9-41(32)24-12-28(35)31(37-16-24)40-29-4-2-3-8-36-29/h2-4,7-9,12,16-18,21-23H,5-6,10-11,13-15,19H2,1H3,(H,43,44)(H,36,37,40).
What are the key properties of 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid?
1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid has a molecular weight of 591.69 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 176618377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).