3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide

C40H48F2N10O3S — CID 177367648

About 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide

3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide (PubChem CID 177367648) has the molecular formula C40H48F2N10O3S and a molecular weight of 786.95 g/mol. Its IUPAC name is 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide
• PubChem CID: 177367648
• Molecular Formula: C40H48F2N10O3S
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.36
• IUPAC Name: 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide
• SMILES: CCC(C#Cc1cc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N(C)CCC(=O)NC)nn(C)c3c2)CC1
• InChI: InChI=1S/C40H48F2N10O3S/c1-5-32(51-18-12-27(13-19-51)29-8-11-35-36(23-29)50(4)48-38(35)49(3)17-16-37(53)44-2)9-6-28-22-34(10-7-30(28)24-43)56(54)52-20-14-31(15-21-52)47-40-45-25-33(26-46-40)55-39(41)42/h7-8,10-11,22-23,25-27,31-32,39H,5,12-21H2,1-4H3,(H,44,53)(H,45,46,47)
• InChIKey: RPXTXPLWSYCAKR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide?

The IUPAC name of 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide (CID 177367648) is 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide.

What is the SMILES notation for 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide?

The canonical SMILES for 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide is CCC(C#Cc1cc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N(C)CCC(=O)NC)nn(C)c3c2)CC1.

What is the InChIKey of 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide?

The InChIKey is RPXTXPLWSYCAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N10O3S/c1-5-32(51-18-12-27(13-19-51)29-8-11-35-36(23-29)50(4)48-38(35)49(3)17-16-37(53)44-2)9-6-28-22-34(10-7-30(28)24-43)56(54)52-20-14-31(15-21-52)47-40-45-25-33(26-46-40)55-39(41)42/h7-8,10-11,22-23,25-27,31-32,39H,5,12-21H2,1-4H3,(H,44,53)(H,45,46,47).

What are the key properties of 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide?

3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide has a molecular weight of 786.95 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[1-[2-cyano-5-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pent-1-yn-3-yl]piperidin-4-yl]-1-methylindazol-3-yl]-methylamino]-N-methylpropanamide is sourced from PubChem (CID 177367648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).