1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid

C28H22F3N5O5 — CID 71186804

IUPAC1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2COC3)ccc1F
InChIInChI=1S/C28H22F3N5O5/c29-16-6-14(7-17(30)10-16)8-22(34-24(37)11-36-23-13-41-12-20(23)26(35-36)28(39)40)25-18(2-1-5-33-25)15-3-4-21(31)19(9-15)27(32)38/h1-7,9-10,22H,8,11-13H2,(H2,32,38)(H,34,37)(H,39,40)/t22-/m0/s1
InChIKeyCGGMTNVLCPSRRW-QFIPXVFZSA-N
MW565.51 g/mol
LogP3.29
Rot. Bonds9

About 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid

1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 71186804) has the molecular formula C28H22F3N5O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid
PubChem CID71186804
Molecular FormulaC28H22F3N5O5
Molecular Weight565.51 g/mol
Exact Mass565.16
IUPAC Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2COC3)ccc1F
InChIInChI=1S/C28H22F3N5O5/c29-16-6-14(7-17(30)10-16)8-22(34-24(37)11-36-23-13-41-12-20(23)26(35-36)28(39)40)25-18(2-1-5-33-25)15-3-4-21(31)19(9-15)27(32)38/h1-7,9-10,22H,8,11-13H2,(H2,32,38)(H,34,37)(H,39,40)/t22-/m0/s1
InChIKeyCGGMTNVLCPSRRW-QFIPXVFZSA-N
XLogP3.29
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid (CID 71186804) is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2COC3)ccc1F.
What is the InChIKey of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is CGGMTNVLCPSRRW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22F3N5O5/c29-16-6-14(7-17(30)10-16)8-22(34-24(37)11-36-23-13-41-12-20(23)26(35-36)28(39)40)25-18(2-1-5-33-25)15-3-4-21(31)19(9-15)27(32)38/h1-7,9-10,22H,8,11-13H2,(H2,32,38)(H,34,37)(H,39,40)/t22-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid?
1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 565.51 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 71186804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).