7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C25H24FN9O2 — CID 165175801

IUPAC7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESCc1cc(N2CCN(CCc3nc4[nH]c(C(=O)O)cc4c4nc(-c5ccccn5)nn34)CC2)c(F)cn1
InChIInChI=1S/C25H24FN9O2/c1-15-12-20(17(26)14-28-15)34-10-8-33(9-11-34)7-5-21-30-22-16(13-19(29-22)25(36)37)24-31-23(32-35(21)24)18-4-2-3-6-27-18/h2-4,6,12-14,29H,5,7-11H2,1H3,(H,36,37)
InChIKeyOFXWOIWHZXMTQZ-UHFFFAOYSA-N
MW501.53 g/mol
LogP2.57
Rot. Bonds6

About 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 165175801) has the molecular formula C25H24FN9O2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
PubChem CID165175801
Molecular FormulaC25H24FN9O2
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESCc1cc(N2CCN(CCc3nc4[nH]c(C(=O)O)cc4c4nc(-c5ccccn5)nn34)CC2)c(F)cn1
InChIInChI=1S/C25H24FN9O2/c1-15-12-20(17(26)14-28-15)34-10-8-33(9-11-34)7-5-21-30-22-16(13-19(29-22)25(36)37)24-31-23(32-35(21)24)18-4-2-3-6-27-18/h2-4,6,12-14,29H,5,7-11H2,1H3,(H,36,37)
InChIKeyOFXWOIWHZXMTQZ-UHFFFAOYSA-N
XLogP2.57
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid with MolForge

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Related Compounds

4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 57394914
{1-(1-{[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]carbonyl}piperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
CID 53380869
US10336761, Example 52
CID 135262424
2-(8-(6-(4-fluoro-1H-pyrazol-1-yl)nicotinoyl)-3,8-diazabicyclo[3.2.1]octane-3-yl)-6-(5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-4-formic acid
CID 155195782
6-{6-[(Pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-B]pyridin-4-YL}pyrazolo[1,5-A]pyrimidine-2-carboxylic acid
CID 70726207
4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 71709461
4-[(5-Methyl-2-pyridinyl)amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 76323149
4-[(6-Methyl-2-pyridinyl)amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 76326719
2-(1-ethyl-1H-pyrazol-5-yl)-10-methyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylic acid
CID 19916103
4-(1-Ethyl-3-{3-[({[4-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenyl}-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic Acid
CID 24739542
4-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 58335690
6-(6-((trans)-4-Aminocyclohexylamino)-3-(3-fluoropyridin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-ylamino)nicotinic acid
CID 59624473

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The IUPAC name of 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 165175801) is 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The canonical SMILES for 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Cc1cc(N2CCN(CCc3nc4[nH]c(C(=O)O)cc4c4nc(-c5ccccn5)nn34)CC2)c(F)cn1.
What is the InChIKey of 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The InChIKey is OFXWOIWHZXMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O2/c1-15-12-20(17(26)14-28-15)34-10-8-33(9-11-34)7-5-21-30-22-16(13-19(29-22)25(36)37)24-31-23(32-35(21)24)18-4-2-3-6-27-18/h2-4,6,12-14,29H,5,7-11H2,1H3,(H,36,37).
What are the key properties of 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 501.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 165175801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).