N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C37H52FN7O5 — CID 177144599

About N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 177144599) has the molecular formula C37H52FN7O5 and a molecular weight of 693.87 g/mol. Its IUPAC name is N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 177144599
• Molecular Formula: C37H52FN7O5
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.40
• IUPAC Name: N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@H](C)OC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(=C2CC2)CC1
• InChI: InChI=1S/C37H52FN7O5/c1-7-45-31(16-17-39-45)35(47)42-33(27-12-10-26(11-13-27)25-8-9-25)36(48)40-30-15-14-28(20-29(30)38)23(3)32(41-34(46)24(4)50-6)37(49)44-19-18-43(5)22(2)21-44/h14-17,20,22-24,27,32-33H,7-13,18-19,21H2,1-6H3,(H,40,48)(H,41,46)(H,42,47)/t22-,23+,24+,32-,33?/m1/s1
• InChIKey: NCAJMXUWORBQTM-UKZQMJNESA-N
• XLogP: 3.85
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 177144599) is N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)[C@H](C)OC)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(=C2CC2)CC1.

What is the InChIKey of N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is NCAJMXUWORBQTM-UKZQMJNESA-N. The full InChI is InChI=1S/C37H52FN7O5/c1-7-45-31(16-17-39-45)35(47)42-33(27-12-10-26(11-13-27)25-8-9-25)36(48)40-30-15-14-28(20-29(30)38)23(3)32(41-34(46)24(4)50-6)37(49)44-19-18-43(5)22(2)21-44/h14-17,20,22-24,27,32-33H,7-13,18-19,21H2,1-6H3,(H,40,48)(H,41,46)(H,42,47)/t22-,23+,24+,32-,33?/m1/s1.

What are the key properties of N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 693.87 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 177144599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).