N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide

C25H29FN6O3S3 — CID 170607749

IUPACN-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide
SMILES[H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(S(=O)C(C)C)s1)N1CCN(c2ncccn2)CC12CC2
InChIInChI=1S/C25H29FN6O3S3/c1-16(2)37(33)20-5-6-21(36-20)38(34,35)30-19-14-18(26)13-17(3)22(19)23(27)32-12-11-31(15-25(32)7-8-25)24-28-9-4-10-29-24/h4-6,9-10,13-14,16,27,30H,7-8,11-12,15H2,1-3H3/b27-23+
InChIKeySMKAREHMZHKUHN-SLEBQGDGSA-N
MW576.75 g/mol
LogP3.98
Rot. Bonds7

About N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide

N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide (PubChem CID 170607749) has the molecular formula C25H29FN6O3S3 and a molecular weight of 576.75 g/mol. Its IUPAC name is N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide
PubChem CID170607749
Molecular FormulaC25H29FN6O3S3
Molecular Weight576.75 g/mol
Exact Mass576.14
IUPAC NameN-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide
SMILES[H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(S(=O)C(C)C)s1)N1CCN(c2ncccn2)CC12CC2
InChIInChI=1S/C25H29FN6O3S3/c1-16(2)37(33)20-5-6-21(36-20)38(34,35)30-19-14-18(26)13-17(3)22(19)23(27)32-12-11-31(15-25(32)7-8-25)24-28-9-4-10-29-24/h4-6,9-10,13-14,16,27,30H,7-8,11-12,15H2,1-3H3/b27-23+
InChIKeySMKAREHMZHKUHN-SLEBQGDGSA-N
XLogP3.98
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide?
The IUPAC name of N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide (CID 170607749) is N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide.
What is the SMILES notation for N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide?
The canonical SMILES for N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide is [H]/N=C(\c1c(C)cc(F)cc1NS(=O)(=O)c1ccc(S(=O)C(C)C)s1)N1CCN(c2ncccn2)CC12CC2.
What is the InChIKey of N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide?
The InChIKey is SMKAREHMZHKUHN-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H29FN6O3S3/c1-16(2)37(33)20-5-6-21(36-20)38(34,35)30-19-14-18(26)13-17(3)22(19)23(27)32-12-11-31(15-25(32)7-8-25)24-28-9-4-10-29-24/h4-6,9-10,13-14,16,27,30H,7-8,11-12,15H2,1-3H3/b27-23+.
What are the key properties of N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide?
N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide has a molecular weight of 576.75 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide is sourced from PubChem (CID 170607749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).