N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine

C29H31F2N7 — CID 177383184

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine
SMILESCC(C)n1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C29H31F2N7/c1-18(2)38-27-17-23(37-10-8-36(3)9-11-37)5-6-24(27)29(35-38)32-28-25-15-19(4-7-26(25)33-34-28)12-20-13-21(30)16-22(31)14-20/h4-7,13-18H,8-12H2,1-3H3,(H2,32,33,34,35)
InChIKeyOPQJWRJYHNIMAP-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.86
Rot. Bonds6

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine (PubChem CID 177383184) has the molecular formula C29H31F2N7 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine
PubChem CID177383184
Molecular FormulaC29H31F2N7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine
SMILESCC(C)n1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C29H31F2N7/c1-18(2)38-27-17-23(37-10-8-36(3)9-11-37)5-6-24(27)29(35-38)32-28-25-15-19(4-7-26(25)33-34-28)12-20-13-21(30)16-22(31)14-20/h4-7,13-18H,8-12H2,1-3H3,(H2,32,33,34,35)
InChIKeyOPQJWRJYHNIMAP-UHFFFAOYSA-N
XLogP5.86
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.86
H-Bond Donors ≤ 52
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]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine (CID 177383184) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine is CC(C)n1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine?
The InChIKey is OPQJWRJYHNIMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7/c1-18(2)38-27-17-23(37-10-8-36(3)9-11-37)5-6-24(27)29(35-38)32-28-25-15-19(4-7-26(25)33-34-28)12-20-13-21(30)16-22(31)14-20/h4-7,13-18H,8-12H2,1-3H3,(H2,32,33,34,35).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine has a molecular weight of 515.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 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]-6-(4-methylpiperazin-1-yl)-1-propan-2-ylindazol-3-amine is sourced from PubChem (CID 177383184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).