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

C31H28F5N5O3 — CID 71185337

IUPAC5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(O)CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c21
InChIInChI=1S/C31H28F5N5O3/c1-31(44)8-2-4-21-27(29(35)36)40-41(28(21)31)15-25(42)39-24(12-16-10-18(32)14-19(33)11-16)26-20(5-3-9-38-26)17-6-7-23(34)22(13-17)30(37)43/h3,5-7,9-11,13-14,24,29,44H,2,4,8,12,15H2,1H3,(H2,37,43)(H,39,42)/t24-,31?/m0/s1
InChIKeyBFETWZUCULUNRS-ACXKHFGCSA-N
MW613.59 g/mol
LogP5.04
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185337) has the molecular formula C31H28F5N5O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71185337
Molecular FormulaC31H28F5N5O3
Molecular Weight613.59 g/mol
Exact Mass613.21
IUPAC Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(O)CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c21
InChIInChI=1S/C31H28F5N5O3/c1-31(44)8-2-4-21-27(29(35)36)40-41(28(21)31)15-25(42)39-24(12-16-10-18(32)14-19(33)11-16)26-20(5-3-9-38-26)17-6-7-23(34)22(13-17)30(37)43/h3,5-7,9-11,13-14,24,29,44H,2,4,8,12,15H2,1H3,(H2,37,43)(H,39,42)/t24-,31?/m0/s1
InChIKeyBFETWZUCULUNRS-ACXKHFGCSA-N
XLogP5.04
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185337) is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-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-hydroxy-7-methyl-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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CC1(O)CCCc2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c21.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is BFETWZUCULUNRS-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H28F5N5O3/c1-31(44)8-2-4-21-27(29(35)36)40-41(28(21)31)15-25(42)39-24(12-16-10-18(32)14-19(33)11-16)26-20(5-3-9-38-26)17-6-7-23(34)22(13-17)30(37)43/h3,5-7,9-11,13-14,24,29,44H,2,4,8,12,15H2,1H3,(H2,37,43)(H,39,42)/t24-,31?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7-hydroxy-7-methyl-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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 613.59 g/mol, XLogP of 5.04, 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-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).