N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

C30H32F2N6O2 — CID 25176014

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1
InChIInChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)
InChIKeySKXAZUOZHANICG-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.68
Rot. Bonds7

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 25176014) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
PubChem CID25176014
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1
InChIInChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)
InChIKeySKXAZUOZHANICG-UHFFFAOYSA-N
XLogP4.68
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.68
H-Bond Donors ≤ 54
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]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 25176014) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The InChIKey is SKXAZUOZHANICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 546.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 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]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 25176014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).