(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C31H26F3N5O4 — CID 118357829

IUPAC(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2C2CC[C@@H]3C2)ccc1F
InChIInChI=1S/C31H26F3N5O4/c32-19-8-15(9-20(33)13-19)10-24(27-21(2-1-7-36-27)16-5-6-23(34)22(12-16)30(35)41)37-25(40)14-39-29-18-4-3-17(11-18)26(29)28(38-39)31(42)43/h1-2,5-9,12-13,17-18,24H,3-4,10-11,14H2,(H2,35,41)(H,37,40)(H,42,43)/t17-,18?,24+/m1/s1
InChIKeyUIDYLBAEZXVLDO-RVBQGCTGSA-N
MW589.57 g/mol
LogP4.62
Rot. Bonds9

About (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 118357829) has the molecular formula C31H26F3N5O4 and a molecular weight of 589.57 g/mol. Its IUPAC name is (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID118357829
Molecular FormulaC31H26F3N5O4
Molecular Weight589.57 g/mol
Exact Mass589.19
IUPAC Name(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2C2CC[C@@H]3C2)ccc1F
InChIInChI=1S/C31H26F3N5O4/c32-19-8-15(9-20(33)13-19)10-24(27-21(2-1-7-36-27)16-5-6-23(34)22(12-16)30(35)41)37-25(40)14-39-29-18-4-3-17(11-18)26(29)28(38-39)31(42)43/h1-2,5-9,12-13,17-18,24H,3-4,10-11,14H2,(H2,35,41)(H,37,40)(H,42,43)/t17-,18?,24+/m1/s1
InChIKeyUIDYLBAEZXVLDO-RVBQGCTGSA-N
XLogP4.62
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 118357829) is (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)O)c3c2C2CC[C@@H]3C2)ccc1F.
What is the InChIKey of (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is UIDYLBAEZXVLDO-RVBQGCTGSA-N. The full InChI is InChI=1S/C31H26F3N5O4/c32-19-8-15(9-20(33)13-19)10-24(27-21(2-1-7-36-27)16-5-6-23(34)22(12-16)30(35)41)37-25(40)14-39-29-18-4-3-17(11-18)26(29)28(38-39)31(42)43/h1-2,5-9,12-13,17-18,24H,3-4,10-11,14H2,(H2,35,41)(H,37,40)(H,42,43)/t17-,18?,24+/m1/s1.
What are the key properties of (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
(7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 589.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)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 118357829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).