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

C31H37ClF2N6O3 — CID 88906650

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

3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 88906650) has the molecular formula C31H37ClF2N6O3 and a molecular weight of 615.13 g/mol. Its IUPAC name is 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 88906650
• Molecular Formula: C31H37ClF2N6O3
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.26
• IUPAC Name: 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1
• InChI: InChI=1S/C31H37ClF2N6O3/c1-2-22-18-39(30-25(32)15-21(16-35-30)37-27-26(28(41)29(27)42)36-20-5-6-20)13-14-40(22)23-9-11-38(12-10-23)17-19-3-7-24(8-4-19)43-31(33)34/h3-4,7-8,15-16,20,22-23,31,36-37H,2,5-6,9-14,17-18H2,1H3
• InChIKey: VJVJENKXAXMQFP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	4.82
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-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione (CID 88906650) is 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione is CCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)F)cc2)CC1.

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

The InChIKey is VJVJENKXAXMQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O3/c1-2-22-18-39(30-25(32)15-21(16-35-30)37-27-26(28(41)29(27)42)36-20-5-6-20)13-14-40(22)23-9-11-38(12-10-23)17-19-3-7-24(8-4-19)43-31(33)34/h3-4,7-8,15-16,20,22-23,31,36-37H,2,5-6,9-14,17-18H2,1H3.

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

3-[[5-chloro-6-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 615.13 g/mol, XLogP of 4.82, 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-[4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88906650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).