(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C35H36F2N10O3 — CID 147949923

IUPAC(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(F)F)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H36F2N10O3/c1-44-21-41-32(43-44)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(42-27)30(39)25-6-9-28(40-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3/b39-30+/t35-/m0/s1
InChIKeyINKLPUPZHCTGMT-XMSCHRRUSA-N
MW682.74 g/mol
LogP3.62
Rot. Bonds9

About (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 147949923) has the molecular formula C35H36F2N10O3 and a molecular weight of 682.74 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID147949923
Molecular FormulaC35H36F2N10O3
Molecular Weight682.74 g/mol
Exact Mass682.29
IUPAC Name(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(F)F)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C35H36F2N10O3/c1-44-21-41-32(43-44)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(42-27)30(39)25-6-9-28(40-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3/b39-30+/t35-/m0/s1
InChIKeyINKLPUPZHCTGMT-XMSCHRRUSA-N
XLogP3.62
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 147949923) is (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(OC(F)F)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is INKLPUPZHCTGMT-XMSCHRRUSA-N. The full InChI is InChI=1S/C35H36F2N10O3/c1-44-21-41-32(43-44)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(42-27)30(39)25-6-9-28(40-18-25)50-34(36)37/h2-10,18,21,34,39H,11-17,19-20,38H2,1H3/b39-30+/t35-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 682.74 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[5-amino-6-[6-(difluoromethoxy)pyridine-3-carboximidoyl]-2-pyridinyl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 147949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).