N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C34H40FN9O2S — CID 162512900

About N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 162512900) has the molecular formula C34H40FN9O2S and a molecular weight of 657.82 g/mol. Its IUPAC name is N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 162512900
• Molecular Formula: C34H40FN9O2S
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.30
• IUPAC Name: N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H40FN9O2S/c1-5-32(45)38-27-21-28(30(46-3)22-29(27)43-18-16-42(17-19-43)25-11-14-41(2)15-12-25)37-31-20-26(10-13-36-31)44-33(39-40-34(44)47-4)23-6-8-24(35)9-7-23/h5-10,13,20-22,25H,1,11-12,14-19H2,2-4H3,(H,36,37)(H,38,45)
• InChIKey: LPFKPANEFAADFV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 162512900) is N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is LPFKPANEFAADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN9O2S/c1-5-32(45)38-27-21-28(30(46-3)22-29(27)43-18-16-42(17-19-43)25-11-14-41(2)15-12-25)37-31-20-26(10-13-36-31)44-33(39-40-34(44)47-4)23-6-8-24(35)9-7-23/h5-10,13,20-22,25H,1,11-12,14-19H2,2-4H3,(H,36,37)(H,38,45).

What are the key properties of N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 657.82 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162512900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).