1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid

C35H40FN9O2 — CID 25155214

IUPAC1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1nc(Nc2ccc(N3CCC(N4CCC(C(=O)O)CC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1
InChIInChI=1S/C35H40FN9O2/c36-28-20-25(6-7-29(28)43-18-12-26(13-19-43)42-14-10-24(11-15-42)33(46)47)38-35-40-34(37)45(41-35)30-21-27(22-4-2-1-3-5-22)32-31(39-30)23-8-16-44(32)17-9-23/h1-7,20-21,23-24,26H,8-19H2,(H,46,47)(H3,37,38,40,41)
InChIKeyHJMHFRUHPWTVRS-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.26
Rot. Bonds7

About 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid

1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 25155214) has the molecular formula C35H40FN9O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
PubChem CID25155214
Molecular FormulaC35H40FN9O2
Molecular Weight637.76 g/mol
Exact Mass637.33
IUPAC Name1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESNc1nc(Nc2ccc(N3CCC(N4CCC(C(=O)O)CC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1
InChIInChI=1S/C35H40FN9O2/c36-28-20-25(6-7-29(28)43-18-12-26(13-19-43)42-14-10-24(11-15-42)33(46)47)38-35-40-34(37)45(41-35)30-21-27(22-4-2-1-3-5-22)32-31(39-30)23-8-16-44(32)17-9-23/h1-7,20-21,23-24,26H,8-19H2,(H,46,47)(H3,37,38,40,41)
InChIKeyHJMHFRUHPWTVRS-UHFFFAOYSA-N
XLogP5.26
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
CID 44610011
1-(5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-yl)-3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25126111
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 44609708
3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine
CID 67104418
3-N-[4-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl)-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 25128067
1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 67104245
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
CID 25124412
3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
CID 66846448
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-(1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25123430
3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 25159104
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337604
ethane;5-methyl-3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 143719284

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid (CID 25155214) is 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid is Nc1nc(Nc2ccc(N3CCC(N4CCC(C(=O)O)CC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCN2CC1.
What is the InChIKey of 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is HJMHFRUHPWTVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN9O2/c36-28-20-25(6-7-29(28)43-18-12-26(13-19-43)42-14-10-24(11-15-42)33(46)47)38-35-40-34(37)45(41-35)30-21-27(22-4-2-1-3-5-22)32-31(39-30)23-8-16-44(32)17-9-23/h1-7,20-21,23-24,26H,8-19H2,(H,46,47)(H3,37,38,40,41).
What are the key properties of 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid?
1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 637.76 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25155214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).