7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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

C27H25FN10O2 — CID 167320406

IUPAC7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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
SMILES[C-]#[N+]c1ccc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H25FN10O2/c1-16-21-24(33-27(29)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40)14-11-35-9-12-36(13-10-35)20-7-6-17(30-2)15-18(20)28/h3-8,15H,9-14H2,1H3,(H2,29,33)(H,39,40)
InChIKeyQKQFUKIYDUZPSZ-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.24
Rot. Bonds6

About 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 167320406) has the molecular formula C27H25FN10O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 CID167320406
Molecular FormulaC27H25FN10O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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
SMILES[C-]#[N+]c1ccc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1
InChIInChI=1S/C27H25FN10O2/c1-16-21-24(33-27(29)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40)14-11-35-9-12-36(13-10-35)20-7-6-17(30-2)15-18(20)28/h3-8,15H,9-14H2,1H3,(H2,29,33)(H,39,40)
InChIKeyQKQFUKIYDUZPSZ-UHFFFAOYSA-N
XLogP3.24
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
Ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162651140
4-[4-(Diethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328408
4-[4-(Dimethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328412
1,4-Diphenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328488
4-[6-(4-Cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742224
3-Methyl-4-(6-morpholin-4-yl-3-pyridinyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742967
2-ethyl-7-methyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 19889340
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
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
Methyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729817
6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 58335516

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 167320406) is 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 [C-]#[N+]c1ccc(N2CCN(CCn3c(C(=O)O)c(C)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)c(F)c1.
What is the InChIKey of 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 QKQFUKIYDUZPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN10O2/c1-16-21-24(33-27(29)38-25(21)32-23(34-38)19-5-3-4-8-31-19)37(22(16)26(39)40)14-11-35-9-12-36(13-10-35)20-7-6-17(30-2)15-18(20)28/h3-8,15H,9-14H2,1H3,(H2,29,33)(H,39,40).
What are the key properties of 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 540.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-(2-fluoro-4-isocyanophenyl)piperazin-1-yl]ethyl]-12-methyl-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 167320406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).