3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione

C32H39ClF2N6O3 — CID 58768091

About 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione

3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione (PubChem CID 58768091) has the molecular formula C32H39ClF2N6O3 and a molecular weight of 629.15 g/mol. Its IUPAC name is 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 58768091
• Molecular Formula: C32H39ClF2N6O3
• Molecular Weight: 629.15 g/mol
• Exact Mass: 628.27
• IUPAC Name: 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
• SMILES: CC[C@H]1CN(c2ncc(Nc3c(NC4CCC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1
• InChI: InChI=1S/C32H39ClF2N6O3/c1-2-23-19-40(31-26(33)16-22(17-36-31)38-28-27(29(42)30(28)43)37-21-4-3-5-21)14-15-41(23)24-10-12-39(13-11-24)18-20-6-8-25(9-7-20)44-32(34)35/h6-9,16-17,21,23-24,32,37-38H,2-5,10-15,18-19H2,1H3/t23-/m0/s1
• InChIKey: XGKYNQLBZAUKSE-QHCPKHFHSA-N
• XLogP: 5.21
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.15
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione (CID 58768091) is 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione is CC[C@H]1CN(c2ncc(Nc3c(NC4CCC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.

What is the InChIKey of 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is XGKYNQLBZAUKSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39ClF2N6O3/c1-2-23-19-40(31-26(33)16-22(17-36-31)38-28-27(29(42)30(28)43)37-21-4-3-5-21)14-15-41(23)24-10-12-39(13-11-24)18-20-6-8-25(9-7-20)44-32(34)35/h6-9,16-17,21,23-24,32,37-38H,2-5,10-15,18-19H2,1H3/t23-/m0/s1.

What are the key properties of 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?

3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 629.15 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58768091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).