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

C33H38F2N6O3 — CID 156869877

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
SMILESCN(CCN1CC[C@@H](O)C1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C33H38F2N6O3/c1-40(10-11-41-9-6-27(42)20-41)26-3-4-28(31(19-26)36-25-7-12-44-13-8-25)33(43)37-32-29-17-21(2-5-30(29)38-39-32)14-22-15-23(34)18-24(35)16-22/h2-5,15-19,25,27,36,42H,6-14,20H2,1H3,(H2,37,38,39,43)/t27-/m1/s1
InChIKeyPZMWXFARBFTIBK-HHHXNRCGSA-N
MW604.70 g/mol
LogP4.78
Rot. Bonds10

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide (PubChem CID 156869877) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
PubChem CID156869877
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
SMILESCN(CCN1CC[C@@H](O)C1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C33H38F2N6O3/c1-40(10-11-41-9-6-27(42)20-41)26-3-4-28(31(19-26)36-25-7-12-44-13-8-25)33(43)37-32-29-17-21(2-5-30(29)38-39-32)14-22-15-23(34)18-24(35)16-22/h2-5,15-19,25,27,36,42H,6-14,20H2,1H3,(H2,37,38,39,43)/t27-/m1/s1
InChIKeyPZMWXFARBFTIBK-HHHXNRCGSA-N
XLogP4.78
TPSA105.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide (CID 156869877) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide is CN(CCN1CC[C@@H](O)C1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide?
The InChIKey is PZMWXFARBFTIBK-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-40(10-11-41-9-6-27(42)20-41)26-3-4-28(31(19-26)36-25-7-12-44-13-8-25)33(43)37-32-29-17-21(2-5-30(29)38-39-32)14-22-15-23(34)18-24(35)16-22/h2-5,15-19,25,27,36,42H,6-14,20H2,1H3,(H2,37,38,39,43)/t27-/m1/s1.
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 604.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 156869877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).