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

C27H26Cl2FN5O2 — CID 134593764

IUPACN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(26-22(28)14-31-15-23(26)29)37-20-4-5-25-21(11-20)27(35-34-25)24(30)10-17-2-3-19(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)/b24-10-
InChIKeyGEQHPDFGAQXYDS-VROXFSQNSA-N
MW542.44 g/mol
LogP6.54
Rot. Bonds8

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

N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593764) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
PubChem CID134593764
Molecular FormulaC27H26Cl2FN5O2
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC NameN-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(26-22(28)14-31-15-23(26)29)37-20-4-5-25-21(11-20)27(35-34-25)24(30)10-17-2-3-19(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)/b24-10-
InChIKeyGEQHPDFGAQXYDS-VROXFSQNSA-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-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine with MolForge

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Related Compounds

CID 46944259
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CID 16732132
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CID 16733284
CID 16733284
CID 168269373
CID 168269373
CID 16732276
CID 16732276
CID 23647438
CID 23647438
CID 122196351
CID 122196351
CID 44189789
CID 44189789
CID 44191226
CID 44191226
CID 66646528
CID 66646528
CID 66646767
CID 66646767
CID 137133122
CID 137133122

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593764) is N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-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-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is GEQHPDFGAQXYDS-VROXFSQNSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(26-22(28)14-31-15-23(26)29)37-20-4-5-25-21(11-20)27(35-34-25)24(30)10-17-2-3-19(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)/b24-10-.
What are the key properties of N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-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-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).