4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C34H31F4N5O4S — CID 161077332

About 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 161077332) has the molecular formula C34H31F4N5O4S and a molecular weight of 681.71 g/mol. Its IUPAC name is 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 161077332
• Molecular Formula: C34H31F4N5O4S
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.20
• IUPAC Name: 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(CS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C34H31F4N5O4S/c1-21-6-11-25-26(12-13-29(35)28(25)20-48(44,45)19-22-7-9-24(10-8-22)47-34(36,37)38)31(21)46-32-27(5-3-16-40-32)30-14-17-41-33(43-30)42-23-4-2-15-39-18-23/h3,5-14,16-17,23,39H,2,4,15,18-20H2,1H3,(H,41,42,43)/t23-/m0/s1
• InChIKey: UFLJAGGIUYWQEW-QHCPKHFHSA-N
• XLogP: 7.11
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 161077332) is 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2c(CS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is UFLJAGGIUYWQEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H31F4N5O4S/c1-21-6-11-25-26(12-13-29(35)28(25)20-48(44,45)19-22-7-9-24(10-8-22)47-34(36,37)38)31(21)46-32-27(5-3-16-40-32)30-14-17-41-33(43-30)42-23-4-2-15-39-18-23/h3,5-14,16-17,23,39H,2,4,15,18-20H2,1H3,(H,41,42,43)/t23-/m0/s1.

What are the key properties of 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 681.71 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-fluoro-2-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 161077332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).