N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide

C28H29F3N6O — CID 25174241

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
InChIInChI=1S/C28H29F3N6O/c1-36-8-10-37(11-9-36)22-3-4-23(26(17-22)32-7-6-29)28(38)33-27-24-15-18(2-5-25(24)34-35-27)12-19-13-20(30)16-21(31)14-19/h2-5,13-17,32H,6-12H2,1H3,(H2,33,34,35,38)
InChIKeyHXYIPFOMCPLBAX-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.82
Rot. Bonds8

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25174241) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25174241
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
InChIInChI=1S/C28H29F3N6O/c1-36-8-10-37(11-9-36)22-3-4-23(26(17-22)32-7-6-29)28(38)33-27-24-15-18(2-5-25(24)34-35-27)12-19-13-20(30)16-21(31)14-19/h2-5,13-17,32H,6-12H2,1H3,(H2,33,34,35,38)
InChIKeyHXYIPFOMCPLBAX-UHFFFAOYSA-N
XLogP4.82
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25174241) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HXYIPFOMCPLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-36-8-10-37(11-9-36)22-3-4-23(26(17-22)32-7-6-29)28(38)33-27-24-15-18(2-5-25(24)34-35-27)12-19-13-20(30)16-21(31)14-19/h2-5,13-17,32H,6-12H2,1H3,(H2,33,34,35,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 522.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-fluoroethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).