(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide

C18H24ClFN6O2 — CID 168935590

IUPAC(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide
SMILESCC1CCC([C@H](N)C(=O)Nc2cn([C@@H](C)c3cc(Cl)n[nH]c3=O)nc2F)CC1
InChIInChI=1S/C18H24ClFN6O2/c1-9-3-5-11(6-4-9)15(21)18(28)22-13-8-26(25-16(13)20)10(2)12-7-14(19)23-24-17(12)27/h7-11,15H,3-6,21H2,1-2H3,(H,22,28)(H,24,27)/t9?,10-,11?,15-/m0/s1
InChIKeyBZWQPLSMAFBSOB-GTVYLXLFSA-N
MW410.88 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide

(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide (PubChem CID 168935590) has the molecular formula C18H24ClFN6O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide
PubChem CID168935590
Molecular FormulaC18H24ClFN6O2
Molecular Weight410.88 g/mol
Exact Mass410.16
IUPAC Name(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide
SMILESCC1CCC([C@H](N)C(=O)Nc2cn([C@@H](C)c3cc(Cl)n[nH]c3=O)nc2F)CC1
InChIInChI=1S/C18H24ClFN6O2/c1-9-3-5-11(6-4-9)15(21)18(28)22-13-8-26(25-16(13)20)10(2)12-7-14(19)23-24-17(12)27/h7-11,15H,3-6,21H2,1-2H3,(H,22,28)(H,24,27)/t9?,10-,11?,15-/m0/s1
InChIKeyBZWQPLSMAFBSOB-GTVYLXLFSA-N
XLogP2.46
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide with MolForge

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Related Compounds

N-[(2S)-1-[[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168935723
N-[(2S)-1,1-dicyclopropyl-3-[[3-fluoro-1-[1-(6-oxo-3-triethylsilyl-1H-pyridazin-5-yl)ethyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 168936048
3-chloro-5-[(1S)-1-(3-fluoropyrazol-1-yl)ethyl]-1H-pyridazin-6-one
CID 175914923
(2S)-2-amino-N-[1-[1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-hydroxyethyl]pyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide
CID 168935791
2-amino-N-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluorophenyl]-2-(4-methylcyclohexyl)acetamide
CID 168846643
methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate
CID 168936218
N-[(1S)-2-[[3-fluoro-1-[1-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]propyl]pyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175926332
N-[(2S)-1,1-dicyclopropyl-3-[[3-fluoro-1-[(1S)-1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 168935844
(2S)-2-amino-N-[1-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]pyrazol-4-yl]-3,3-dicyclopropylpropanamide
CID 168936285
(E)-4-[4-[(2-amino-3,3-dicyclopropylpropanoyl)amino]-3-fluoropyrazol-1-yl]-6,6-difluoro-3-methylhex-2-enimidoyl chloride
CID 168935855
(2R)-N-(4-fluorophenyl)-2-(4-methylcyclohexyl)propanamide
CID 138502747
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide?
The IUPAC name of (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide (CID 168935590) is (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide?
The canonical SMILES for (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide is CC1CCC([C@H](N)C(=O)Nc2cn([C@@H](C)c3cc(Cl)n[nH]c3=O)nc2F)CC1.
What is the InChIKey of (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide?
The InChIKey is BZWQPLSMAFBSOB-GTVYLXLFSA-N. The full InChI is InChI=1S/C18H24ClFN6O2/c1-9-3-5-11(6-4-9)15(21)18(28)22-13-8-26(25-16(13)20)10(2)12-7-14(19)23-24-17(12)27/h7-11,15H,3-6,21H2,1-2H3,(H,22,28)(H,24,27)/t9?,10-,11?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide?
(2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide has a molecular weight of 410.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]-2-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 168935590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).