[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium

C35H39F2N10O3+ — CID 145165579

IUPAC[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium
SMILESC/N=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+1/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-DHUJRADRSA-O
MW685.76 g/mol
LogP1.36
Rot. Bonds10

About [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium

[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium (PubChem CID 145165579) has the molecular formula C35H39F2N10O3+ and a molecular weight of 685.76 g/mol. Its IUPAC name is [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium.

Molecular Properties

Compound Name[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium
PubChem CID145165579
Molecular FormulaC35H39F2N10O3+
Molecular Weight685.76 g/mol
Exact Mass685.32
IUPAC Name[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium
SMILESC/N=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+1/t35-/m0/s1
InChIKeyJIBCAMHCBDLYDA-DHUJRADRSA-O
XLogP1.36
TPSA181.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.76
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
8-[4-(6-Amino-pyridin-3-yl)-benzyl]-1-(2-fluoro-benzyl)-3-(3-methoxy-phenyl)-1,3,8-triaza-spiro[4.5]decane-2,4-dione
CID 44425807
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
2-(6-Methoxy-2-
CID 129139929
US10934304, Example 50
CID 147723118
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 [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium?
The IUPAC name of [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium (CID 145165579) is [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium.
What is the SMILES notation for [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium?
The canonical SMILES for [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium is C/N=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 [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium?
The InChIKey is JIBCAMHCBDLYDA-DHUJRADRSA-O. 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+1/t35-/m0/s1.
What are the key properties of [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium?
[[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium has a molecular weight of 685.76 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-amino-6-[(5S)-7-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-2-pyridinyl]-[6-(difluoromethoxy)-3-pyridinyl]methylidene]azanium is sourced from PubChem (CID 145165579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).