(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide

C20H27F2N7O — CID 118097673

IUPAC(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
SMILES[H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H27F2N7O/c21-20(22)9-3-6-14(16(20)24)28-19(26)29-18(15(23)17(25)30)27-13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10,14,16,23H,1-6,9,24H2,(H2,25,30)(H3,26,27,28,29)/b23-15+/t14-,16-/m1/s1
InChIKeySTDLNLGKSYXDAJ-IQCSARFUSA-N
MW419.48 g/mol
LogP1.71
Rot. Bonds4

About (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide

(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide (PubChem CID 118097673) has the molecular formula C20H27F2N7O and a molecular weight of 419.48 g/mol. Its IUPAC name is (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide.

Molecular Properties

Compound Name(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
PubChem CID118097673
Molecular FormulaC20H27F2N7O
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
SMILES[H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H27F2N7O/c21-20(22)9-3-6-14(16(20)24)28-19(26)29-18(15(23)17(25)30)27-13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10,14,16,23H,1-6,9,24H2,(H2,25,30)(H3,26,27,28,29)/b23-15+/t14-,16-/m1/s1
InChIKeySTDLNLGKSYXDAJ-IQCSARFUSA-N
XLogP1.71
TPSA155.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide?
The IUPAC name of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide (CID 118097673) is (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide.
What is the SMILES notation for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide?
The canonical SMILES for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide is [H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1ccc2c(c1)CCCC2.
What is the InChIKey of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide?
The InChIKey is STDLNLGKSYXDAJ-IQCSARFUSA-N. The full InChI is InChI=1S/C20H27F2N7O/c21-20(22)9-3-6-14(16(20)24)28-19(26)29-18(15(23)17(25)30)27-13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10,14,16,23H,1-6,9,24H2,(H2,25,30)(H3,26,27,28,29)/b23-15+/t14-,16-/m1/s1.
What are the key properties of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide?
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide has a molecular weight of 419.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide is sourced from PubChem (CID 118097673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).