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

C34H36F3N5O4 — CID 71204529

IUPACethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c(C(C)CC)c1CC
InChIInChI=1S/C34H36F3N5O4/c1-5-19(4)32-24(6-2)31(34(45)46-7-3)41-42(32)18-29(43)40-28(15-20-13-22(35)17-23(36)14-20)30-25(9-8-12-39-30)21-10-11-27(37)26(16-21)33(38)44/h8-14,16-17,19,28H,5-7,15,18H2,1-4H3,(H2,38,44)(H,40,43)/t19?,28-/m0/s1
InChIKeyBVDNRFQGFZMLGS-JEBGQCBNSA-N
MW635.69 g/mol
LogP5.81
Rot. Bonds13

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

ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate (PubChem CID 71204529) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate
PubChem CID71204529
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Nameethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c(C(C)CC)c1CC
InChIInChI=1S/C34H36F3N5O4/c1-5-19(4)32-24(6-2)31(34(45)46-7-3)41-42(32)18-29(43)40-28(15-20-13-22(35)17-23(36)14-20)30-25(9-8-12-39-30)21-10-11-27(37)26(16-21)33(38)44/h8-14,16-17,19,28H,5-7,15,18H2,1-4H3,(H2,38,44)(H,40,43)/t19?,28-/m0/s1
InChIKeyBVDNRFQGFZMLGS-JEBGQCBNSA-N
XLogP5.81
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate (CID 71204529) is ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c(C(C)CC)c1CC.
What is the InChIKey of ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate?
The InChIKey is BVDNRFQGFZMLGS-JEBGQCBNSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-5-19(4)32-24(6-2)31(34(45)46-7-3)41-42(32)18-29(43)40-28(15-20-13-22(35)17-23(36)14-20)30-25(9-8-12-39-30)21-10-11-27(37)26(16-21)33(38)44/h8-14,16-17,19,28H,5-7,15,18H2,1-4H3,(H2,38,44)(H,40,43)/t19?,28-/m0/s1.
What are the key properties of ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate?
ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate has a molecular weight of 635.69 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butan-2-yl-1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 71204529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).