N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide

C28H29F4N5O3S2 — CID 176963605

About N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide

N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide (PubChem CID 176963605) has the molecular formula C28H29F4N5O3S2 and a molecular weight of 623.70 g/mol. Its IUPAC name is N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide
• PubChem CID: 176963605
• Molecular Formula: C28H29F4N5O3S2
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.16
• IUPAC Name: N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide
• SMILES: CCc1c(C)sc(-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1Oc1c(C)c(F)c(NS(=O)(=O)C(F)F)c2ccccc12
• InChI: InChI=1S/C28H29F4N5O3S2/c1-4-18-15(3)41-26(21-9-10-34-28(36-21)35-17-11-16(29)12-33-13-17)25(18)40-24-14(2)22(30)23(37-42(38,39)27(31)32)19-7-5-6-8-20(19)24/h5-10,16-17,27,33,37H,4,11-13H2,1-3H3,(H,34,35,36)/t16-,17-/m0/s1
• InChIKey: UKFGCUVQHHRZHU-IRXDYDNUSA-N
• XLogP: 6.55
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide (CID 176963605) is N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide is CCc1c(C)sc(-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1Oc1c(C)c(F)c(NS(=O)(=O)C(F)F)c2ccccc12.

What is the InChIKey of N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide?

The InChIKey is UKFGCUVQHHRZHU-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H29F4N5O3S2/c1-4-18-15(3)41-26(21-9-10-34-28(36-21)35-17-11-16(29)12-33-13-17)25(18)40-24-14(2)22(30)23(37-42(38,39)27(31)32)19-7-5-6-8-20(19)24/h5-10,16-17,27,33,37H,4,11-13H2,1-3H3,(H,34,35,36)/t16-,17-/m0/s1.

What are the key properties of N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide?

N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 623.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-ethyl-2-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-5-methylthiophen-3-yl]oxy-2-fluoro-3-methylnaphthalen-1-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 176963605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).