N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine

C27H26F2N4O — CID 156734044

IUPACN-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine
SMILESCN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)c(/C=C/c1ccccn1)nn2C1CCCCO1
InChIInChI=1S/C27H26F2N4O/c1-32(18-19-14-20(28)16-21(29)15-19)23-9-11-26-24(17-23)25(10-8-22-6-2-4-12-30-22)31-33(26)27-7-3-5-13-34-27/h2,4,6,8-12,14-17,27H,3,5,7,13,18H2,1H3/b10-8+
InChIKeyHEHYQDRBOUFTAL-CSKARUKUSA-N
MW460.53 g/mol
LogP6.22
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine

N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine (PubChem CID 156734044) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine
PubChem CID156734044
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine
SMILESCN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)c(/C=C/c1ccccn1)nn2C1CCCCO1
InChIInChI=1S/C27H26F2N4O/c1-32(18-19-14-20(28)16-21(29)15-19)23-9-11-26-24(17-23)25(10-8-22-6-2-4-12-30-22)31-33(26)27-7-3-5-13-34-27/h2,4,6,8-12,14-17,27H,3,5,7,13,18H2,1H3/b10-8+
InChIKeyHEHYQDRBOUFTAL-CSKARUKUSA-N
XLogP6.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine (CID 156734044) is N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine is CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)c(/C=C/c1ccccn1)nn2C1CCCCO1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine?
The InChIKey is HEHYQDRBOUFTAL-CSKARUKUSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-32(18-19-14-20(28)16-21(29)15-19)23-9-11-26-24(17-23)25(10-8-22-6-2-4-12-30-22)31-33(26)27-7-3-5-13-34-27/h2,4,6,8-12,14-17,27H,3,5,7,13,18H2,1H3/b10-8+.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine?
N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine has a molecular weight of 460.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-5-amine is sourced from PubChem (CID 156734044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).