ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate

C34H34F3N5O4 — CID 89369883

IUPACethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate
SMILESC=Cc1c(C(C)CC)c(C(=O)OCC)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C34H34F3N5O4/c1-5-19(4)30-28(6-2)42(41-32(30)34(45)46-7-3)18-29(43)40-27(15-20-13-22(35)17-23(36)14-20)31-24(9-8-12-39-31)21-10-11-26(37)25(16-21)33(38)44/h6,8-14,16-17,19,27H,2,5,7,15,18H2,1,3-4H3,(H2,38,44)(H,40,43)/t19?,27-/m0/s1
InChIKeyBFBDKTGMVYYCNR-NZVRHLSZSA-N
MW633.67 g/mol
LogP5.89
Rot. Bonds13

About ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate

ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate (PubChem CID 89369883) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate
PubChem CID89369883
Molecular FormulaC34H34F3N5O4
Molecular Weight633.67 g/mol
Exact Mass633.26
IUPAC Nameethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate
SMILESC=Cc1c(C(C)CC)c(C(=O)OCC)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C34H34F3N5O4/c1-5-19(4)30-28(6-2)42(41-32(30)34(45)46-7-3)18-29(43)40-27(15-20-13-22(35)17-23(36)14-20)31-24(9-8-12-39-31)21-10-11-26(37)25(16-21)33(38)44/h6,8-14,16-17,19,27H,2,5,7,15,18H2,1,3-4H3,(H2,38,44)(H,40,43)/t19?,27-/m0/s1
InChIKeyBFBDKTGMVYYCNR-NZVRHLSZSA-N
XLogP5.89
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate (CID 89369883) is ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate is C=Cc1c(C(C)CC)c(C(=O)OCC)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate?
The InChIKey is BFBDKTGMVYYCNR-NZVRHLSZSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-5-19(4)30-28(6-2)42(41-32(30)34(45)46-7-3)18-29(43)40-27(15-20-13-22(35)17-23(36)14-20)31-24(9-8-12-39-31)21-10-11-26(37)25(16-21)33(38)44/h6,8-14,16-17,19,27H,2,5,7,15,18H2,1,3-4H3,(H2,38,44)(H,40,43)/t19?,27-/m0/s1.
What are the key properties of ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate?
ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate has a molecular weight of 633.67 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-ethenylpyrazole-3-carboxylate is sourced from PubChem (CID 89369883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).