N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide

C27H27F2N5O — CID 140556884

IUPACN-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide
SMILESNC(NC(=O)c1ccccc1)(c1[nH]nc2ccc(Cc3cc(F)cc(F)c3)cc12)N1CCCCC1
InChIInChI=1S/C27H27F2N5O/c28-21-14-19(15-22(29)17-21)13-18-9-10-24-23(16-18)25(33-32-24)27(30,34-11-5-2-6-12-34)31-26(35)20-7-3-1-4-8-20/h1,3-4,7-10,14-17H,2,5-6,11-13,30H2,(H,31,35)(H,32,33)
InChIKeyUGRMVCDZTPZVGN-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.42
Rot. Bonds6

About N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide

N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide (PubChem CID 140556884) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide.

Molecular Properties

Compound NameN-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide
PubChem CID140556884
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC NameN-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide
SMILESNC(NC(=O)c1ccccc1)(c1[nH]nc2ccc(Cc3cc(F)cc(F)c3)cc12)N1CCCCC1
InChIInChI=1S/C27H27F2N5O/c28-21-14-19(15-22(29)17-21)13-18-9-10-24-23(16-18)25(33-32-24)27(30,34-11-5-2-6-12-34)31-26(35)20-7-3-1-4-8-20/h1,3-4,7-10,14-17H,2,5-6,11-13,30H2,(H,31,35)(H,32,33)
InChIKeyUGRMVCDZTPZVGN-UHFFFAOYSA-N
XLogP4.42
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide?
The IUPAC name of N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide (CID 140556884) is N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide.
What is the SMILES notation for N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide?
The canonical SMILES for N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide is NC(NC(=O)c1ccccc1)(c1[nH]nc2ccc(Cc3cc(F)cc(F)c3)cc12)N1CCCCC1.
What is the InChIKey of N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide?
The InChIKey is UGRMVCDZTPZVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c28-21-14-19(15-22(29)17-21)13-18-9-10-24-23(16-18)25(33-32-24)27(30,34-11-5-2-6-12-34)31-26(35)20-7-3-1-4-8-20/h1,3-4,7-10,14-17H,2,5-6,11-13,30H2,(H,31,35)(H,32,33).
What are the key properties of N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide?
N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide has a molecular weight of 475.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-[(3,5-difluorophenyl)methyl]-2H-indazol-3-yl]-piperidin-1-ylmethyl]benzamide is sourced from PubChem (CID 140556884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).