N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide

C34H36F2N6O4 — CID 172689167

IUPACN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide
SMILESCCC(=O)N1CCN(C(=O)c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCO2)CC1
InChIInChI=1S/C34H36F2N6O4/c1-2-31(43)40-11-13-41(14-12-40)34(45)28-7-5-6-27(32(28)38-30-8-3-4-15-46-30)33(44)39-42-29-10-9-22(17-24(29)21-37-42)16-23-18-25(35)20-26(36)19-23/h5-7,9-10,17-21,30,38H,2-4,8,11-16H2,1H3,(H,39,44)
InChIKeyBLBDJDKEQUJUFI-UHFFFAOYSA-N
MW630.70 g/mol
LogP4.92
Rot. Bonds8

About N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide (PubChem CID 172689167) has the molecular formula C34H36F2N6O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide
PubChem CID172689167
Molecular FormulaC34H36F2N6O4
Molecular Weight630.70 g/mol
Exact Mass630.28
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide
SMILESCCC(=O)N1CCN(C(=O)c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCO2)CC1
InChIInChI=1S/C34H36F2N6O4/c1-2-31(43)40-11-13-41(14-12-40)34(45)28-7-5-6-27(32(28)38-30-8-3-4-15-46-30)33(44)39-42-29-10-9-22(17-24(29)21-37-42)16-23-18-25(35)20-26(36)19-23/h5-7,9-10,17-21,30,38H,2-4,8,11-16H2,1H3,(H,39,44)
InChIKeyBLBDJDKEQUJUFI-UHFFFAOYSA-N
XLogP4.92
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide (CID 172689167) is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide is CCC(=O)N1CCN(C(=O)c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCO2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide?
The InChIKey is BLBDJDKEQUJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O4/c1-2-31(43)40-11-13-41(14-12-40)34(45)28-7-5-6-27(32(28)38-30-8-3-4-15-46-30)33(44)39-42-29-10-9-22(17-24(29)21-37-42)16-23-18-25(35)20-26(36)19-23/h5-7,9-10,17-21,30,38H,2-4,8,11-16H2,1H3,(H,39,44).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide has a molecular weight of 630.70 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-(4-propanoylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 172689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).