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

C32H36F2N6O2 — CID 127048207

IUPACN-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESC[C@@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIInChI=1S/C32H36F2N6O2/c1-20(22-15-23(33)18-24(34)16-22)21-3-6-29-28(17-21)31(38-37-29)36-32(41)27-5-4-26(40-11-9-39(2)10-12-40)19-30(27)35-25-7-13-42-14-8-25/h3-6,15-20,25,35H,7-14H2,1-2H3,(H2,36,37,38,41)/t20-/m1/s1
InChIKeyDPQSQXGBMAXUAP-HXUWFJFHSA-N
MW574.68 g/mol
LogP5.59
Rot. Bonds7

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

N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 127048207) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID127048207
Molecular FormulaC32H36F2N6O2
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC NameN-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESC[C@@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIInChI=1S/C32H36F2N6O2/c1-20(22-15-23(33)18-24(34)16-22)21-3-6-29-28(17-21)31(38-37-29)36-32(41)27-5-4-26(40-11-9-39(2)10-12-40)19-30(27)35-25-7-13-42-14-8-25/h3-6,15-20,25,35H,7-14H2,1-2H3,(H2,36,37,38,41)/t20-/m1/s1
InChIKeyDPQSQXGBMAXUAP-HXUWFJFHSA-N
XLogP5.59
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 127048207) is N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is C[C@@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1.
What is the InChIKey of N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is DPQSQXGBMAXUAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-20(22-15-23(33)18-24(34)16-22)21-3-6-29-28(17-21)31(38-37-29)36-32(41)27-5-4-26(40-11-9-39(2)10-12-40)19-30(27)35-25-7-13-42-14-8-25/h3-6,15-20,25,35H,7-14H2,1-2H3,(H2,36,37,38,41)/t20-/m1/s1.
What are the key properties of N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 574.68 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 127048207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).