N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide

C28H22F6N6O2S — CID 89369979

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
SMILESNNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F
InChIInChI=1S/C28H22F6N6O2S/c29-16-6-14(7-17(30)10-16)8-22(37-24(41)11-40-26(28(32,33)34)20-12-43-13-23(20)39-40)25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(42)38-35/h1-7,9-10,22H,8,11-13,35H2,(H,37,41)(H,38,42)/t22-/m0/s1
InChIKeySWWGVQQLEMBXAY-QFIPXVFZSA-N
MW620.58 g/mol
LogP4.83
Rot. Bonds8

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide (PubChem CID 89369979) has the molecular formula C28H22F6N6O2S and a molecular weight of 620.58 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
PubChem CID89369979
Molecular FormulaC28H22F6N6O2S
Molecular Weight620.58 g/mol
Exact Mass620.14
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
SMILESNNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F
InChIInChI=1S/C28H22F6N6O2S/c29-16-6-14(7-17(30)10-16)8-22(37-24(41)11-40-26(28(32,33)34)20-12-43-13-23(20)39-40)25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(42)38-35/h1-7,9-10,22H,8,11-13,35H2,(H,37,41)(H,38,42)/t22-/m0/s1
InChIKeySWWGVQQLEMBXAY-QFIPXVFZSA-N
XLogP4.83
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide (CID 89369979) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide is NNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide?
The InChIKey is SWWGVQQLEMBXAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22F6N6O2S/c29-16-6-14(7-17(30)10-16)8-22(37-24(41)11-40-26(28(32,33)34)20-12-43-13-23(20)39-40)25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(42)38-35/h1-7,9-10,22H,8,11-13,35H2,(H,37,41)(H,38,42)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide has a molecular weight of 620.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide is sourced from PubChem (CID 89369979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).