3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C32H29F2N5O4 — CID 90162536

IUPAC3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1
InChIInChI=1S/C32H29F2N5O4/c1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43/h2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43)/t19?,20?,25-/m0/s1
InChIKeyCMBFYJOMHLRBRS-FGJIOPLASA-N
MW585.61 g/mol
LogP4.79
Rot. Bonds9

About 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 90162536) has the molecular formula C32H29F2N5O4 and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID90162536
Molecular FormulaC32H29F2N5O4
Molecular Weight585.61 g/mol
Exact Mass585.22
IUPAC Name3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1
InChIInChI=1S/C32H29F2N5O4/c1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43/h2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43)/t19?,20?,25-/m0/s1
InChIKeyCMBFYJOMHLRBRS-FGJIOPLASA-N
XLogP4.79
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid with MolForge

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Related Compounds

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CID 86766618
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CID 67110740
CID 68065443
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CID 68977736
CID 68977736
CID 68979513
CID 68979513
CID 68980206
CID 68980206
CID 68980234
CID 68980234
CID 68980565
CID 68980565
CID 69895233
CID 69895233
CID 69895498
CID 69895498
CID 69895499
CID 69895499

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 90162536) is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is CMBFYJOMHLRBRS-FGJIOPLASA-N. The full InChI is InChI=1S/C32H29F2N5O4/c1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43/h2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43)/t19?,20?,25-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 90162536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).