1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C35H42ClF2N9O4S — CID 178004323

About 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 178004323) has the molecular formula C35H42ClF2N9O4S and a molecular weight of 758.30 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

• Compound Name: 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• PubChem CID: 178004323
• Molecular Formula: C35H42ClF2N9O4S
• Molecular Weight: 758.30 g/mol
• Exact Mass: 757.27
• IUPAC Name: 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• SMILES: CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(Cc4cccc(S(=O)N5CCC(Nc6ncc(Cl)c(OC(F)F)n6)CC5)c4)CC3)ccc12
• InChI: InChI=1S/C35H42ClF2N9O4S/c1-39-35(49)47(13-4-18-48)31-28-8-7-25(20-30(28)44(2)43-31)24-9-14-45(15-10-24)22-23-5-3-6-27(19-23)52(50)46-16-11-26(12-17-46)41-34-40-21-29(36)32(42-34)51-33(37)38/h3,5-8,18-21,24,26,33H,4,9-17,22H2,1-2H3,(H,39,49)(H,40,41,42)
• InChIKey: OKATWUKNRMUEBE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.30
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The IUPAC name of 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 178004323) is 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

What is the SMILES notation for 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The canonical SMILES for 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(Cc4cccc(S(=O)N5CCC(Nc6ncc(Cl)c(OC(F)F)n6)CC5)c4)CC3)ccc12.

What is the InChIKey of 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The InChIKey is OKATWUKNRMUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClF2N9O4S/c1-39-35(49)47(13-4-18-48)31-28-8-7-25(20-30(28)44(2)43-31)24-9-14-45(15-10-24)22-23-5-3-6-27(19-23)52(50)46-16-11-26(12-17-46)41-34-40-21-29(36)32(42-34)51-33(37)38/h3,5-8,18-21,24,26,33H,4,9-17,22H2,1-2H3,(H,39,49)(H,40,41,42).

What are the key properties of 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 758.30 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[3-[4-[[5-chloro-4-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 178004323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).