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

C30H34FN9 — CID 25124412

IUPAC1-(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
SMILESNc1nc(Nc2ccc(N3CC[C@@H](CN4CCCC4)C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C30H34FN9/c31-25-17-23(10-11-26(25)39-15-12-20(19-39)18-38-13-3-4-14-38)33-30-34-29(32)40(37-30)27-16-22-8-5-7-21-6-1-2-9-24(21)28(22)36-35-27/h1-2,6,9-11,16-17,20H,3-5,7-8,12-15,18-19H2,(H3,32,33,34,37)/t20-/m0/s1
InChIKeyVCKOGZZLDMZWNG-FQEVSTJZSA-N
MW539.66 g/mol
LogP4.60
Rot. Bonds6

About 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

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 (PubChem CID 25124412) has the molecular formula C30H34FN9 and a molecular weight of 539.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID25124412
Molecular FormulaC30H34FN9
Molecular Weight539.66 g/mol
Exact Mass539.29
IUPAC Name1-(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
SMILESNc1nc(Nc2ccc(N3CC[C@@H](CN4CCCC4)C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C30H34FN9/c31-25-17-23(10-11-26(25)39-15-12-20(19-39)18-38-13-3-4-14-38)33-30-34-29(32)40(37-30)27-16-22-8-5-7-21-6-1-2-9-24(21)28(22)36-35-27/h1-2,6,9-11,16-17,20H,3-5,7-8,12-15,18-19H2,(H3,32,33,34,37)/t20-/m0/s1
InChIKeyVCKOGZZLDMZWNG-FQEVSTJZSA-N
XLogP4.60
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(Nc2ccc(N3CC[C@@H](CN4CCCC4)C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 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?
The InChIKey is VCKOGZZLDMZWNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34FN9/c31-25-17-23(10-11-26(25)39-15-12-20(19-39)18-38-13-3-4-14-38)33-30-34-29(32)40(37-30)27-16-22-8-5-7-21-6-1-2-9-24(21)28(22)36-35-27/h1-2,6,9-11,16-17,20H,3-5,7-8,12-15,18-19H2,(H3,32,33,34,37)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25124412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).