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

C26H25Cl2FN6O — CID 134593812

IUPAC5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2FN6O/c1-15(26-20(27)13-31-14-21(26)28)36-18-3-4-23-19(10-18)24(35-34-23)11-22(29)16-2-5-25(32-12-16)33-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,32,33)(H,34,35)/b22-11-/t15-/m1/s1
InChIKeyINGMOYQXNPNILV-MFLNWZAWSA-N
MW527.43 g/mol
LogP6.43
Rot. Bonds7

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

5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine (PubChem CID 134593812) has the molecular formula C26H25Cl2FN6O and a molecular weight of 527.43 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
PubChem CID134593812
Molecular FormulaC26H25Cl2FN6O
Molecular Weight527.43 g/mol
Exact Mass526.15
IUPAC Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2FN6O/c1-15(26-20(27)13-31-14-21(26)28)36-18-3-4-23-19(10-18)24(35-34-23)11-22(29)16-2-5-25(32-12-16)33-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,32,33)(H,34,35)/b22-11-/t15-/m1/s1
InChIKeyINGMOYQXNPNILV-MFLNWZAWSA-N
XLogP6.43
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine (CID 134593812) is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine?
The InChIKey is INGMOYQXNPNILV-MFLNWZAWSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O/c1-15(26-20(27)13-31-14-21(26)28)36-18-3-4-23-19(10-18)24(35-34-23)11-22(29)16-2-5-25(32-12-16)33-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,32,33)(H,34,35)/b22-11-/t15-/m1/s1.
What are the key properties of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine has a molecular weight of 527.43 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine is sourced from PubChem (CID 134593812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).