(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 154968063

IUPAC(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H33FN10O2S/c1-40-19-38-29(39-40)26-16-37-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-4-24(34)23(14-22)28(35)25-5-2-21(33)15-36-25/h2-6,14-16,19,35H,7-13,17-18,34H2,1H3/b35-28-/t32-/m0/s1
InChIKeyNCIMJQYGXGKSBQ-XHHIFGPKSA-N
MW640.75 g/mol
LogP3.22
Rot. Bonds7

About (5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 154968063) has the molecular formula C32H33FN10O2S and a molecular weight of 640.75 g/mol. Its IUPAC name is (5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 CID154968063
Molecular FormulaC32H33FN10O2S
Molecular Weight640.75 g/mol
Exact Mass640.25
IUPAC Name(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H33FN10O2S/c1-40-19-38-29(39-40)26-16-37-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-4-24(34)23(14-22)28(35)25-5-2-21(33)15-36-25/h2-6,14-16,19,35H,7-13,17-18,34H2,1H3/b35-28-/t32-/m0/s1
InChIKeyNCIMJQYGXGKSBQ-XHHIFGPKSA-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 154968063) is (5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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)cn1)c1cc(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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 NCIMJQYGXGKSBQ-XHHIFGPKSA-N. The full InChI is InChI=1S/C32H33FN10O2S/c1-40-19-38-29(39-40)26-16-37-30(46-26)20-6-10-42(11-7-20)27(44)17-41-12-8-32(18-41)9-13-43(31(32)45)22-3-4-24(34)23(14-22)28(35)25-5-2-21(33)15-36-25/h2-6,14-16,19,35H,7-13,17-18,34H2,1H3/b35-28-/t32-/m0/s1.
What are the key properties of (5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-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 154968063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).