N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine

C27H31FN6S — CID 176613843

IUPACN-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2ccc(N3CCSCC3)cc2)cc1F
InChIInChI=1S/C27H31FN6S/c1-30-25-10-5-20(16-24(25)28)26-17-27(31-18-19-3-2-4-21(29)15-19)32-34(26)23-8-6-22(7-9-23)33-11-13-35-14-12-33/h5-10,16-17,19,21H,2-4,11-15,18,29H2,(H,31,32)/t19-,21-/m0/s1
InChIKeyKOVDDVZTSHNTSQ-FPOVZHCZSA-N
MW490.65 g/mol
LogP5.71
Rot. Bonds6

About N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine

N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine (PubChem CID 176613843) has the molecular formula C27H31FN6S and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
PubChem CID176613843
Molecular FormulaC27H31FN6S
Molecular Weight490.65 g/mol
Exact Mass490.23
IUPAC NameN-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2ccc(N3CCSCC3)cc2)cc1F
InChIInChI=1S/C27H31FN6S/c1-30-25-10-5-20(16-24(25)28)26-17-27(31-18-19-3-2-4-21(29)15-19)32-34(26)23-8-6-22(7-9-23)33-11-13-35-14-12-33/h5-10,16-17,19,21H,2-4,11-15,18,29H2,(H,31,32)/t19-,21-/m0/s1
InChIKeyKOVDDVZTSHNTSQ-FPOVZHCZSA-N
XLogP5.71
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine 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-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine?
The IUPAC name of N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine (CID 176613843) is N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine.
What is the SMILES notation for N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine?
The canonical SMILES for N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine is [C-]#[N+]c1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2ccc(N3CCSCC3)cc2)cc1F.
What is the InChIKey of N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine?
The InChIKey is KOVDDVZTSHNTSQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H31FN6S/c1-30-25-10-5-20(16-24(25)28)26-17-27(31-18-19-3-2-4-21(29)15-19)32-34(26)23-8-6-22(7-9-23)33-11-13-35-14-12-33/h5-10,16-17,19,21H,2-4,11-15,18,29H2,(H,31,32)/t19-,21-/m0/s1.
What are the key properties of N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine?
N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine has a molecular weight of 490.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine is sourced from PubChem (CID 176613843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).