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

C27H26Cl2FN5O2 — CID 134593590

IUPACN-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)14-31-15-23(27)29)37-20-4-5-25-21(10-20)26(35-34-25)11-24(30)17-2-3-19(32-12-17)13-33-18-6-8-36-9-7-18/h2-5,10-12,14-16,18,33H,6-9,13H2,1H3,(H,34,35)/b24-11-/t16-/m0/s1
InChIKeySWGNJJNBJXYTNG-PDHRUYIUSA-N
MW542.44 g/mol
LogP6.54
Rot. Bonds8

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

N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593590) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
PubChem CID134593590
Molecular FormulaC27H26Cl2FN5O2
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC NameN-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)14-31-15-23(27)29)37-20-4-5-25-21(10-20)26(35-34-25)11-24(30)17-2-3-19(32-12-17)13-33-18-6-8-36-9-7-18/h2-5,10-12,14-16,18,33H,6-9,13H2,1H3,(H,34,35)/b24-11-/t16-/m0/s1
InChIKeySWGNJJNBJXYTNG-PDHRUYIUSA-N
XLogP6.54
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593590) is N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is C[C@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is SWGNJJNBJXYTNG-PDHRUYIUSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)14-31-15-23(27)29)37-20-4-5-25-21(10-20)26(35-34-25)11-24(30)17-2-3-19(32-12-17)13-33-18-6-8-36-9-7-18/h2-5,10-12,14-16,18,33H,6-9,13H2,1H3,(H,34,35)/b24-11-/t16-/m0/s1.
What are the key properties of N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(Z)-2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 542.44 g/mol, XLogP of 6.54, 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-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).