N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide

C33H33ClF2N6O5S — CID 66813823

About N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide

N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide (PubChem CID 66813823) has the molecular formula C33H33ClF2N6O5S and a molecular weight of 699.18 g/mol. Its IUPAC name is N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide
• PubChem CID: 66813823
• Molecular Formula: C33H33ClF2N6O5S
• Molecular Weight: 699.18 g/mol
• Exact Mass: 698.19
• IUPAC Name: N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide
• SMILES: CC(=O)Nc1cc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4Cl)nc3)CC2)ccc1F
• InChI: InChI=1S/C33H33ClF2N6O5S/c1-21(43)38-30-18-24(7-9-29(30)36)39-33(44)42(27-5-3-4-23(35)16-27)26-12-14-41(15-13-26)20-22-6-11-32(37-19-22)47-31-10-8-25(17-28(31)34)40-48(2,45)46/h3-11,16-19,26,40H,12-15,20H2,1-2H3,(H,38,43)(H,39,44)
• InChIKey: MFFVPAKALMMKDL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.18
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide?

The IUPAC name of N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide (CID 66813823) is N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide is CC(=O)Nc1cc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4Cl)nc3)CC2)ccc1F.

What is the InChIKey of N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide?

The InChIKey is MFFVPAKALMMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O5S/c1-21(43)38-30-18-24(7-9-29(30)36)39-33(44)42(27-5-3-4-23(35)16-27)26-12-14-41(15-13-26)20-22-6-11-32(37-19-22)47-31-10-8-25(17-28(31)34)40-48(2,45)46/h3-11,16-19,26,40H,12-15,20H2,1-2H3,(H,38,43)(H,39,44).

What are the key properties of N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide?

N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide has a molecular weight of 699.18 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide is sourced from PubChem (CID 66813823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).