5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H24F7N5O3 — CID 86719849

IUPAC5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3O)ccc1F
InChIInChI=1S/C30H24F7N5O3/c31-16-8-14(9-17(32)12-16)10-21(25-18(2-1-7-39-25)15-3-4-20(33)19(11-15)29(38)45)40-23(44)13-42-27-24(26(41-42)28(34)35)22(43)5-6-30(27,36)37/h1-4,7-9,11-12,21-22,28,43H,5-6,10,13H2,(H2,38,45)(H,40,44)/t21-,22?/m0/s1
InChIKeyZQBXYVQNFPXGFB-HMTLIYDFSA-N
MW635.54 g/mol
LogP5.42
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 86719849) has the molecular formula C30H24F7N5O3 and a molecular weight of 635.54 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID86719849
Molecular FormulaC30H24F7N5O3
Molecular Weight635.54 g/mol
Exact Mass635.18
IUPAC Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3O)ccc1F
InChIInChI=1S/C30H24F7N5O3/c31-16-8-14(9-17(32)12-16)10-21(25-18(2-1-7-39-25)15-3-4-20(33)19(11-15)29(38)45)40-23(44)13-42-27-24(26(41-42)28(34)35)22(43)5-6-30(27,36)37/h1-4,7-9,11-12,21-22,28,43H,5-6,10,13H2,(H2,38,45)(H,40,44)/t21-,22?/m0/s1
InChIKeyZQBXYVQNFPXGFB-HMTLIYDFSA-N
XLogP5.42
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 86719849) is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3O)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is ZQBXYVQNFPXGFB-HMTLIYDFSA-N. The full InChI is InChI=1S/C30H24F7N5O3/c31-16-8-14(9-17(32)12-16)10-21(25-18(2-1-7-39-25)15-3-4-20(33)19(11-15)29(38)45)40-23(44)13-42-27-24(26(41-42)28(34)35)22(43)5-6-30(27,36)37/h1-4,7-9,11-12,21-22,28,43H,5-6,10,13H2,(H2,38,45)(H,40,44)/t21-,22?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 635.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-4-hydroxy-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 86719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).