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

C31H33F2N5O3 — CID 68672191

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CC[C@@H](Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C31H33F2N5O3/c1-38-9-6-25(18-38)41-24-3-4-26(29(17-24)34-23-7-10-40-11-8-23)31(39)35-30-27-15-19(2-5-28(27)36-37-30)12-20-13-21(32)16-22(33)14-20/h2-5,13-17,23,25,34H,6-12,18H2,1H3,(H2,35,36,37,39)/t25-/m1/s1
InChIKeyQKKSQAULGLDNNC-RUZDIDTESA-N
MW561.63 g/mol
LogP5.36
Rot. Bonds8

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide (PubChem CID 68672191) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
PubChem CID68672191
Molecular FormulaC31H33F2N5O3
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
SMILESCN1CC[C@@H](Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C31H33F2N5O3/c1-38-9-6-25(18-38)41-24-3-4-26(29(17-24)34-23-7-10-40-11-8-23)31(39)35-30-27-15-19(2-5-28(27)36-37-30)12-20-13-21(32)16-22(33)14-20/h2-5,13-17,23,25,34H,6-12,18H2,1H3,(H2,35,36,37,39)/t25-/m1/s1
InChIKeyQKKSQAULGLDNNC-RUZDIDTESA-N
XLogP5.36
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.36
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-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide (CID 68672191) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide is CN1CC[C@@H](Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide?
The InChIKey is QKKSQAULGLDNNC-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33F2N5O3/c1-38-9-6-25(18-38)41-24-3-4-26(29(17-24)34-23-7-10-40-11-8-23)31(39)35-30-27-15-19(2-5-28(27)36-37-30)12-20-13-21(32)16-22(33)14-20/h2-5,13-17,23,25,34H,6-12,18H2,1H3,(H2,35,36,37,39)/t25-/m1/s1.
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide has a molecular weight of 561.63 g/mol, XLogP of 5.36, 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-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 68672191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).