1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide

C27H32F2N6O3 — CID 58124234

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NCCN1CCNC(=O)C1
InChIInChI=1S/C27H32F2N6O3/c1-27(2,3)24(26(38)31-11-13-34-12-10-30-22(36)16-34)32-25(37)23-18-6-4-5-7-21(18)35(33-23)15-17-8-9-19(28)20(29)14-17/h4-9,14,24H,10-13,15-16H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)/t24-/m1/s1
InChIKeyVKYVFWBUFHFNBU-XMMPIXPASA-N
MW526.59 g/mol
LogP2.06
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide (PubChem CID 58124234) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide
PubChem CID58124234
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NCCN1CCNC(=O)C1
InChIInChI=1S/C27H32F2N6O3/c1-27(2,3)24(26(38)31-11-13-34-12-10-30-22(36)16-34)32-25(37)23-18-6-4-5-7-21(18)35(33-23)15-17-8-9-19(28)20(29)14-17/h4-9,14,24H,10-13,15-16H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)/t24-/m1/s1
InChIKeyVKYVFWBUFHFNBU-XMMPIXPASA-N
XLogP2.06
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide (CID 58124234) is 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NCCN1CCNC(=O)C1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide?
The InChIKey is VKYVFWBUFHFNBU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-27(2,3)24(26(38)31-11-13-34-12-10-30-22(36)16-34)32-25(37)23-18-6-4-5-7-21(18)35(33-23)15-17-8-9-19(28)20(29)14-17/h4-9,14,24H,10-13,15-16H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)/t24-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 58124234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).