N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine

C21H32F3N6+ — CID 123151731

IUPACN'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine
SMILES[H]/N=C(/C1=CC(C2=C[N+](C)=C2)=C(F)CC1N)C(CC(C)N1CCC(F)(F)C1)NCCN
InChIInChI=1S/C21H32F3N6/c1-13(30-6-3-21(23,24)12-30)7-19(28-5-4-25)20(27)16-8-15(14-10-29(2)11-14)17(22)9-18(16)26/h8,10-11,13,18-19,27-28H,3-7,9,12,25-26H2,1-2H3/q+1/b27-20-
InChIKeyUOQHWDZWRLXNJM-OOAXWGSJSA-N
MW425.52 g/mol
LogP1.53
Rot. Bonds9

About N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine

N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine (PubChem CID 123151731) has the molecular formula C21H32F3N6+ and a molecular weight of 425.52 g/mol. Its IUPAC name is N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine
PubChem CID123151731
Molecular FormulaC21H32F3N6+
Molecular Weight425.52 g/mol
Exact Mass425.26
IUPAC NameN'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine
SMILES[H]/N=C(/C1=CC(C2=C[N+](C)=C2)=C(F)CC1N)C(CC(C)N1CCC(F)(F)C1)NCCN
InChIInChI=1S/C21H32F3N6/c1-13(30-6-3-21(23,24)12-30)7-19(28-5-4-25)20(27)16-8-15(14-10-29(2)11-14)17(22)9-18(16)26/h8,10-11,13,18-19,27-28H,3-7,9,12,25-26H2,1-2H3/q+1/b27-20-
InChIKeyUOQHWDZWRLXNJM-OOAXWGSJSA-N
XLogP1.53
TPSA94.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine with MolForge

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Related Compounds

(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine
CID 166876816
1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine
CID 176561477

Frequently Asked Questions

What is the IUPAC name of N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine (CID 123151731) is N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine is [H]/N=C(/C1=CC(C2=C[N+](C)=C2)=C(F)CC1N)C(CC(C)N1CCC(F)(F)C1)NCCN.
What is the InChIKey of N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine?
The InChIKey is UOQHWDZWRLXNJM-OOAXWGSJSA-N. The full InChI is InChI=1S/C21H32F3N6/c1-13(30-6-3-21(23,24)12-30)7-19(28-5-4-25)20(27)16-8-15(14-10-29(2)11-14)17(22)9-18(16)26/h8,10-11,13,18-19,27-28H,3-7,9,12,25-26H2,1-2H3/q+1/b27-20-.
What are the key properties of N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine?
N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine has a molecular weight of 425.52 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 123151731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).