Repotrectinib

C18H18FN5O2 — CID 135565923

💊View drug profile → repotrectinib
IUPAC(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKeyFIKPXCOQUIZNHB-WDEREUQCSA-N
MW355.37 g/mol
LogP2.55
Rot. Bonds

About Repotrectinib

Repotrectinib (PubChem CID 135565923) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound NameRepotrectinib
PubChem CID135565923
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKeyFIKPXCOQUIZNHB-WDEREUQCSA-N
XLogP2.55
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze Repotrectinib with MolForge

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

Launch Full Analysis

Related Compounds

Elzovantinib
CID 137455315
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[2-(2-fluoro-ethoxy)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666030
N-tert-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 162623416
Enbezotinib
CID 146662764
4-(azetidine-1-carbonyl)-N-[2-[2-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414845
HCAR2 agonist 1
CID 25101223
6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137348687
US10774086, Example 24
CID 139465947
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Trk-IN-6
CID 155668394
(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 162506461
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142

Frequently Asked Questions

What is the IUPAC name of Repotrectinib?
The IUPAC name of Repotrectinib (CID 135565923) is (3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for Repotrectinib?
The canonical SMILES for Repotrectinib is C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.
What is the InChIKey of Repotrectinib?
The InChIKey is FIKPXCOQUIZNHB-WDEREUQCSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of Repotrectinib?
Repotrectinib has a molecular weight of 355.37 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Repotrectinib is sourced from PubChem (CID 135565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).