N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

C32H35F2N5O3 — CID 59577365

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H35F2N5O3/c1-39-10-6-25(7-11-39)42-26-3-4-27(30(19-26)35-24-8-12-41-13-9-24)32(40)36-31-28-17-20(2-5-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2-5,15-19,24-25,35H,6-14H2,1H3,(H2,36,37,38,40)
InChIKeyTYYJYNQSJRUHFJ-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.75
Rot. Bonds8

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (PubChem CID 59577365) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
PubChem CID59577365
Molecular FormulaC32H35F2N5O3
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H35F2N5O3/c1-39-10-6-25(7-11-39)42-26-3-4-27(30(19-26)35-24-8-12-41-13-9-24)32(40)36-31-28-17-20(2-5-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2-5,15-19,24-25,35H,6-14H2,1H3,(H2,36,37,38,40)
InChIKeyTYYJYNQSJRUHFJ-UHFFFAOYSA-N
XLogP5.75
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (CID 59577365) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The InChIKey is TYYJYNQSJRUHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-39-10-6-25(7-11-39)42-26-3-4-27(30(19-26)35-24-8-12-41-13-9-24)32(40)36-31-28-17-20(2-5-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2-5,15-19,24-25,35H,6-14H2,1H3,(H2,36,37,38,40).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide has a molecular weight of 575.66 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59577365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).