N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

C28H29ClFN5O2 — CID 135298205

About N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 135298205) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

• Compound Name: N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
• PubChem CID: 135298205
• Molecular Formula: C28H29ClFN5O2
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
• SMILES: Cc1cncc(Cl)c1[C@H](C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNC4CCOCC4)nc3)c2c1
• InChI: InChI=1S/C28H29ClFN5O2/c1-17-13-31-16-24(29)27(17)18(2)37-22-5-6-26-23(12-22)28(35-34-26)25(30)11-19-3-4-21(32-14-19)15-33-20-7-9-36-10-8-20/h3-6,11-14,16,18,20,33H,7-10,15H2,1-2H3,(H,34,35)/b25-11-/t18-/m0/s1
• InChIKey: FSRVOVGXENMOKW-FBFXLOEOSA-N
• XLogP: 6.19
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?

The IUPAC name of N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 135298205) is N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

What is the SMILES notation for N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?

The canonical SMILES for N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is Cc1cncc(Cl)c1[C@H](C)Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNC4CCOCC4)nc3)c2c1.

What is the InChIKey of N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?

The InChIKey is FSRVOVGXENMOKW-FBFXLOEOSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-17-13-31-16-24(29)27(17)18(2)37-22-5-6-26-23(12-22)28(35-34-26)25(30)11-19-3-4-21(32-14-19)15-33-20-7-9-36-10-8-20/h3-6,11-14,16,18,20,33H,7-10,15H2,1-2H3,(H,34,35)/b25-11-/t18-/m0/s1.

What are the key properties of N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?

N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 522.02 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 135298205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).