(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C23H22F3N5O3 — CID 174240659

IUPAC(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESC[C@@H](Nc1ncnc2cc3c(cc12)N1CCN(C(=O)O)C[C@@H]1CO3)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N5O3/c1-12(14-3-2-4-15(20(14)24)21(25)26)29-22-16-7-18-19(8-17(16)27-11-28-22)34-10-13-9-30(23(32)33)5-6-31(13)18/h2-4,7-8,11-13,21H,5-6,9-10H2,1H3,(H,32,33)(H,27,28,29)/t12-,13-/m1/s1
InChIKeyGZEVKLALYRGPTC-CHWSQXEVSA-N
MW473.46 g/mol
LogP4.44
Rot. Bonds4

About (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 174240659) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID174240659
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESC[C@@H](Nc1ncnc2cc3c(cc12)N1CCN(C(=O)O)C[C@@H]1CO3)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H22F3N5O3/c1-12(14-3-2-4-15(20(14)24)21(25)26)29-22-16-7-18-19(8-17(16)27-11-28-22)34-10-13-9-30(23(32)33)5-6-31(13)18/h2-4,7-8,11-13,21H,5-6,9-10H2,1H3,(H,32,33)(H,27,28,29)/t12-,13-/m1/s1
InChIKeyGZEVKLALYRGPTC-CHWSQXEVSA-N
XLogP4.44
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid with MolForge

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Related Compounds

[(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]-[(3R)-oxolan-3-yl]methanone
CID 171343069
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one
CID 172807321
benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 172775217
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
1-[(7S)-16-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-14-methyl-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-5-yl]ethanone
CID 171346356
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015

Frequently Asked Questions

What is the IUPAC name of (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 174240659) is (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is C[C@@H](Nc1ncnc2cc3c(cc12)N1CCN(C(=O)O)C[C@@H]1CO3)c1cccc(C(F)F)c1F.
What is the InChIKey of (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is GZEVKLALYRGPTC-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-12(14-3-2-4-15(20(14)24)21(25)26)29-22-16-7-18-19(8-17(16)27-11-28-22)34-10-13-9-30(23(32)33)5-6-31(13)18/h2-4,7-8,11-13,21H,5-6,9-10H2,1H3,(H,32,33)(H,27,28,29)/t12-,13-/m1/s1.
What are the key properties of (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 473.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 174240659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).