4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C38H44FN9O3 — CID 154586834

IUPAC4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H44FN9O3/c1-24(2)51-31-10-8-28(20-29(31)39)34(41)35-30(40)9-11-32(45-35)48-19-15-38(37(48)50)14-18-46(22-38)21-33(49)47-16-12-26(13-17-47)25-4-6-27(7-5-25)36(42)44-23-43-3/h4-12,20,23-24,41H,13-19,21-22,40H2,1-3H3,(H2,42,43,44)/b41-34+/t38-/m0/s1
InChIKeyCTQJHYGHBDYXSS-UXEKQDSYSA-N
MW693.83 g/mol
LogP4.11
Rot. Bonds10

About 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586834) has the molecular formula C38H44FN9O3 and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
PubChem CID154586834
Molecular FormulaC38H44FN9O3
Molecular Weight693.83 g/mol
Exact Mass693.36
IUPAC Name4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C38H44FN9O3/c1-24(2)51-31-10-8-28(20-29(31)39)34(41)35-30(40)9-11-32(45-35)48-19-15-38(37(48)50)14-18-46(22-38)21-33(49)47-16-12-26(13-17-47)25-4-6-27(7-5-25)36(42)44-23-43-3/h4-12,20,23-24,41H,13-19,21-22,40H2,1-3H3,(H2,42,43,44)/b41-34+/t38-/m0/s1
InChIKeyCTQJHYGHBDYXSS-UXEKQDSYSA-N
XLogP4.11
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.83
LogP ≤ 54.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The IUPAC name of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154586834) is 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The canonical SMILES for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
The InChIKey is CTQJHYGHBDYXSS-UXEKQDSYSA-N. The full InChI is InChI=1S/C38H44FN9O3/c1-24(2)51-31-10-8-28(20-29(31)39)34(41)35-30(40)9-11-32(45-35)48-19-15-38(37(48)50)14-18-46(22-38)21-33(49)47-16-12-26(13-17-47)25-4-6-27(7-5-25)36(42)44-23-43-3/h4-12,20,23-24,41H,13-19,21-22,40H2,1-3H3,(H2,42,43,44)/b41-34+/t38-/m0/s1.
What are the key properties of 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?
4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 693.83 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(5S)-2-[5-amino-6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 154586834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).