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

C32H33FN10O2S — CID 149128407

IUPAC(5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H33FN10O2S/c1-40-19-37-29(39-40)24-16-36-30(46-24)21-8-12-42(13-9-21)26(44)17-41-14-10-32(18-41)11-15-43(31(32)45)25-7-6-23(34)28(38-25)27(35)20-2-4-22(33)5-3-20/h2-8,16,19,35H,9-15,17-18,34H2,1H3/b35-27+/t32-/m0/s1
InChIKeyRBSGKVJARFUFNY-FUXABTRZSA-N
MW640.75 g/mol
LogP3.22
Rot. Bonds7

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

(5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 149128407) has the molecular formula C32H33FN10O2S and a molecular weight of 640.75 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID149128407
Molecular FormulaC32H33FN10O2S
Molecular Weight640.75 g/mol
Exact Mass640.25
IUPAC Name(5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H33FN10O2S/c1-40-19-37-29(39-40)24-16-36-30(46-24)21-8-12-42(13-9-21)26(44)17-41-14-10-32(18-41)11-15-43(31(32)45)25-7-6-23(34)28(38-25)27(35)20-2-4-22(33)5-3-20/h2-8,16,19,35H,9-15,17-18,34H2,1H3/b35-27+/t32-/m0/s1
InChIKeyRBSGKVJARFUFNY-FUXABTRZSA-N
XLogP3.22
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 53.22
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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 149128407) is (5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(F)cc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of (5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is RBSGKVJARFUFNY-FUXABTRZSA-N. The full InChI is InChI=1S/C32H33FN10O2S/c1-40-19-37-29(39-40)24-16-36-30(46-24)21-8-12-42(13-9-21)26(44)17-41-14-10-32(18-41)11-15-43(31(32)45)25-7-6-23(34)28(38-25)27(35)20-2-4-22(33)5-3-20/h2-8,16,19,35H,9-15,17-18,34H2,1H3/b35-27+/t32-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 640.75 g/mol, XLogP of 3.22, 7 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-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 149128407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).