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

C24H28ClFN8O3 — CID 168935723

About 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

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 (PubChem CID 168935723) has the molecular formula C24H28ClFN8O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168935723
• Molecular Formula: C24H28ClFN8O3
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.20
• IUPAC Name: 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
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1cn([C@@H](C)c2cc(Cl)n[nH]c2=O)nc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C24H28ClFN8O3/c1-3-33-17(8-9-27-33)23(36)29-20(19(13-4-5-13)14-6-7-14)24(37)28-16-11-34(32-21(16)26)12(2)15-10-18(25)30-31-22(15)35/h8-14,19-20H,3-7H2,1-2H3,(H,28,37)(H,29,36)(H,31,35)/t12-,20-/m0/s1
• InChIKey: GTTHRPGKGDKCIV-YUNKPMOVSA-N
• XLogP: 2.76
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1nccc1C(=O)N[C@H](C(=O)Nc1cn([C@@H](C)c2cc(Cl)n[nH]c2=O)nc1F)C(C1CC1)C1CC1.

What is the InChIKey of 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?

The InChIKey is GTTHRPGKGDKCIV-YUNKPMOVSA-N. The full InChI is InChI=1S/C24H28ClFN8O3/c1-3-33-17(8-9-27-33)23(36)29-20(19(13-4-5-13)14-6-7-14)24(37)28-16-11-34(32-21(16)26)12(2)15-10-18(25)30-31-22(15)35/h8-14,19-20H,3-7H2,1-2H3,(H,28,37)(H,29,36)(H,31,35)/t12-,20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 530.99 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).