[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium

C35H40F2N10O3+2 — CID 145165581

IUPAC[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium
SMILESC/[NH+]=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(C(=[NH2+])c6ccc(OC(F)F)nc6)n5)C4=O)C3)CC2)cc1
InChIInChI=1S/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/p+2/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-DHUJRADRSA-P
MW686.77 g/mol
LogP-0.55
Rot. Bonds10

About [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium

[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium (PubChem CID 145165581) has the molecular formula C35H40F2N10O3+2 and a molecular weight of 686.77 g/mol. Its IUPAC name is [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium.

Molecular Properties

Compound Name[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium
PubChem CID145165581
Molecular FormulaC35H40F2N10O3+2
Molecular Weight686.77 g/mol
Exact Mass686.32
IUPAC Name[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium
SMILESC/[NH+]=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(C(=[NH2+])c6ccc(OC(F)F)nc6)n5)C4=O)C3)CC2)cc1
InChIInChI=1S/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/p+2/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-DHUJRADRSA-P
XLogP-0.55
TPSA182.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.77
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium with MolForge

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Related Compounds

4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45267764
2-(4-(cyclohexylmethyl)-6-(6-methoxypyridin-3-yl)-3-oxo-3,4-dihydropyrido[2,3-b]pyrazin-2-ylamino)-N,N-dimethylacetamide
CID 45268652
3-amino-N-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(6-methoxy-3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide
CID 118875823
4-[4-[6-(5-Fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 138487946
(2S)-N-[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269414
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-((4-(trifluoromethyl)pyridin-2-yl)methylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 44573270
US10112929, Example 118
CID 122546680
US10112929, Example 127
CID 134248908
2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158637673
US10112929, Example 121
CID 134248912
2-[2-(6-methoxy-2-pyridinyl)-4-[4-(2-piperidin-1-ylethyl)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370338
US10934304, Example 21
CID 145165621

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium?
The IUPAC name of [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium (CID 145165581) is [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium.
What is the SMILES notation for [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium?
The canonical SMILES for [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium is C/[NH+]=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(C(=[NH2+])c6ccc(OC(F)F)nc6)n5)C4=O)C3)CC2)cc1.
What is the InChIKey of [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium?
The InChIKey is JIBCAMHCBDLYDA-DHUJRADRSA-P. The full InChI is InChI=1S/C35H38F2N10O3/c1-41-21-43-32(40)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26(38)31(44-27)30(39)25-6-9-28(42-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3,(H2,40,41,43)/p+2/t35-/m0/s1.
What are the key properties of [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium?
[[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium has a molecular weight of 686.77 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[1-[2-[(5S)-2-[5-amino-6-[azaniumylidene-[6-(difluoromethoxy)-3-pyridinyl]methyl]-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methylidene]amino]methylidene-methylazanium is sourced from PubChem (CID 145165581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).